2TeZr-4

Atoms: Te₂Zr₂ Convex hull Stiffness tensor Phonons Deformation potentials Band structure and DOS Effective masses Electronic band structure (HSE06@PBE) Electronic band structure (G₀W₀@PBE) Born charges Second harmonic generation Optical polarizability Infrared polarizability Optical absorption (BSE and RPA) Bader charges Piezoelectric tensor Shift current Miscellaneous

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.624
Heat of formation [eV/atom]	-0.297
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.452
Band gap (HSE06) [eV]	0.652
Band gap (G₀W₀) [eV]	0.738

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.749	-0.000	0.000	Yes
2	-1.874	3.246	0.000	Yes
3	0.000	0.000	21.304	No

Lengths [Å]	3.749	3.749	21.304
Angles [°]	90.000	90.000	120.000

Te₂Zr₂ (2TeZr-4)
Heat of formation [eV/atom]	-0.30
Energy above convex hull [eV/atom]	0.62

Monolayers from C2DB
ZrTe₂, (1ZrTe2-1)	-0.88 eV/atom
ZrTe₂, (1ZrTe2-2)	-0.79 eV/atom
Te₂Zr₃, (1Te2Zr3-1)	-0.74 eV/atom
Zr₂Te₆, (2ZrTe3-1)	-0.71 eV/atom
Te₂Zr₂, (2TeZr-1)	-0.54 eV/atom
ZrTe₂, (1ZrTe2-3)	-0.52 eV/atom
Zr₂Te₁₀, (2ZrTe5-1)	-0.51 eV/atom
Te₂Zr₂, (2TeZr-2)	-0.51 eV/atom
Te₂Zr₂, (2TeZr-3)	-0.48 eV/atom
Te₂Zr₂, (2TeZr-4)	-0.30 eV/atom
Te₂Zr₂, (2TeZr-5)	-0.28 eV/atom
Te₂, (2Te-1)	0.16 eV/atom
Te₂, (2Te-2)	0.29 eV/atom

Bulk crystals from OQMD123
TeZr	-0.92 eV/atom
Te₂Zr	-0.90 eV/atom
Te₄Zr₅	-0.87 eV/atom
Te₆Zr₂	-0.70 eV/atom
Te₄Zr₁₂	-0.52 eV/atom
Te₁₀Zr₂	-0.51 eV/atom
Te₃	0.00 eV/atom
Zr₂	0.00 eV/atom

C_ij (N/m)	xx	yy	xy
xx	70.60	19.77	0.05
yy	19.90	70.37	0.05
xy	0.00	0.00	51.89

Stiffness tensor eigenvalues
Eigenvalue 0	50.64 N/m
Eigenvalue 1	51.89 N/m
Eigenvalue 2	90.32 N/m

Property	Value
Minimum eigenvalue of Hessian [eV/Å²]	-0.00

D_VB (eV)	xx	yy	xy
Γ	3.08	3.10	0.00
M	-1.14	0.87	-1.69
K	0.70	0.72	0.01
k_VBM	3.08	3.10	0.00

	xx	yy	xy
Band Gap	-5.96	-5.03	-0.35

D_CB (eV)	xx	yy	xy
Γ	-2.74	-2.73	0.00
M	0.33	3.06	-2.29
K	-3.28	-3.28	0.01
k_CBM	-2.88	-1.93	-0.35

Property (VBM)	Value
Min eff. mass	53.50 m₀
Max eff. mass	58.33 m₀
DOS eff. mass	55.83 m₀
Crystal coordinates	[0.000, 0.000]
Warping parameter	-0.038
Barrier height	> 3.6 meV
Distance to barrier	> 0.0193 Å^-1

Property (CBM)	Value
Min eff. mass	0.25 m₀
Max eff. mass	0.49 m₀
DOS eff. mass	0.35 m₀
Crystal coordinates	[0.146, 0.146]
Warping parameter	0.000
Barrier height	> 85.5 meV
Distance to barrier	> 0.0193 Å^-1

Property	Value
KVP: Band gap (HSE06) [eV]	0.65
KVP: Direct band gap (HSE06) [eV]	0.68
Valence band maximum wrt. vacuum level (HSE06)	-4.75 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.10 eV

Property	Value
Band gap (G₀W₀) [eV]	0.74
Direct band gap (G₀W₀) [eV]	0.82
Valence band maximum wrt. vacuum level (G₀W₀)	-4.98 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-4.25 eV

Z^Zr_ij	u_x	u_y	u_z
P_x	-0.55	0.00	-0.01
P_y	0.00	-0.55	0.00
P_z	-0.00	-0.00	0.06

Z^Te_ij	u_x	u_y	u_z
P_x	0.55	-0.00	0.01
P_y	-0.00	0.55	-0.00
P_z	-0.00	0.00	-0.06

Z^Zr_ij	u_x	u_y	u_z
P_x	-0.55	0.00	0.01
P_y	0.00	-0.55	-0.00
P_z	-0.00	0.00	0.06

Z^Te_ij	u_x	u_y	u_z
P_x	0.55	-0.00	-0.01
P_y	-0.00	0.55	0.00
P_z	0.00	-0.00	-0.06

Element	Relations
yyy	yyy=-xxy=-yxx=-xyx
Others	0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz

Properties
Static interband polarizability at (x) [Å]	22.830
Static interband polarizability at (y) [Å]	22.830
Static interband polarizability at (z) [Å]	0.678
Plasma frequency (x) [Å^0.5]	0.000
Plasma frequency (y) [Å^0.5]	0.000

Static polarizability	[Å]
Phonons only (x)	0.19
Phonons only (y)	0.19
Phonons only (z)	0.00
Total (phonons + electrons) (x)	23.02
Total (phonons + electrons) (y)	23.02
Total (phonons + electrons) (z)	0.68

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.36

#	Chemical symbol	Charges [\|e\|]
0	Zr	0.75
1	Zr	0.81
2	Te	-0.78
3	Te	-0.78

c_ij (e/Å^dim-1)	xx	yy	xy
x	0.00	0.00	-0.51
y	-0.51	0.51	-0.00
z	0.00	0.00	-0.00

c^clamped_ij (e/Å^dim-1)	xx	yy	xy
x	0.00	0.00	-0.42
y	-0.42	0.42	0.00
z	-0.00	-0.00	0.00

Element	Relations
yyy	yyy=-xyx=-yxx=-xxy
Others	0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz

Miscellaneous details
Unique ID	2TeZr-4
Number of atoms	4
Number of species	2
Formula	Te₂Zr₂
Reduced formula	TeZr
Stoichiometry	AB
Unit cell area [Å²]	12.170
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/TeZr/Te2Zr2-8912432cb37b
Old uid	Te2Zr2-8912432cb37b
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	0.452
gap_dir	0.549
gap_dir_nosoc	0.612
Vacuum level [eV]	5.141
Fermi level [eV]	0.534
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	0.652
gap_dir_hse	0.681
vbm_hse	0.391
cbm_hse	1.043

Miscellaneous details
Band gap (G₀W₀) [eV]	0.738
gap_dir_gw	0.823
vbm_gw	0.157
cbm_gw	0.894
E_B	0.360
Static interband polarizability at (x) [Å]	22.830
Static interband polarizability at (y) [Å]	22.830
Static interband polarizability at (z) [Å]	0.678
Static polarizability (phonons) (x) [Å]	0.194
Static polarizability (phonons + electrons) (x) [Å]	23.024
Static polarizability (phonons) (y) [Å]	0.194
Static polarizability (phonons + electrons) (y) [Å]	23.024
Static polarizability (phonons) (z) [Å]	0.001
Static polarizability (phonons + electrons) (z) [Å]	0.678
Plasma frequency (x) [Å^0.5]	0.000
Plasma frequency (y) [Å^0.5]	0.000
Energy [eV]	-22.402
Magnetic state	NM
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.624
Heat of formation [eV/atom]	-0.297

Atoms: Te2Zr2

Convex hull

Stiffness tensor

Phonons

Deformation potentials

Band structure and DOS

Effective masses

Electronic band structure (HSE06@PBE)

Electronic band structure (G₀W₀@PBE)

Born charges

Second harmonic generation

Optical polarizability

Infrared polarizability

Optical absorption (BSE and RPA)

Bader charges

Piezoelectric tensor

Shift current

Miscellaneous