Atoms: Au₂Te₂

Structure info
Layer group	p2/m11
Layer group number	14
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.105
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.618
Band gap (HSE06) [eV]	1.067

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.015	-0.000	0.000	Yes
2	0.000	6.627	0.000	Yes
3	0.000	0.000	17.728	No

Lengths [Å]	4.015	6.627	17.728
Angles [°]	90.000	90.000	90.000

Convex hull

Au2Te2 (2AuTe-1)
Heat of formation [eV/atom]	-0.11
Energy above convex hull [eV/atom]	0.00

Monolayers from C2DB
Au2Te2, (2AuTe-1)	-0.11 eV/atom
Te2Au4, (2TeAu2-1)	-0.08 eV/atom
Au2Te2, (2AuTe-2)	0.01 eV/atom
Au2Te2, (2AuTe-3)	0.03 eV/atom
Au2Te4, (2AuTe2-1)	0.04 eV/atom
Au2Te2, (2AuTe-4)	0.05 eV/atom
AuTe2, (1AuTe2-1)	0.07 eV/atom
Au2Te4, (2AuTe2-2)	0.10 eV/atom
Au2Te2, (2AuTe-5)	0.11 eV/atom
AuTe2, (1AuTe2-2)	0.12 eV/atom
Te2, (2Te-1)	0.16 eV/atom
Au2Te2, (2AuTe-6)	0.16 eV/atom
TeAu2, (1TeAu2-1)	0.20 eV/atom
AuTe2, (1AuTe2-3)	0.21 eV/atom
Te2, (2Te-2)	0.29 eV/atom

Bulk crystals from OQMD123
Au8Te16	-0.10 eV/atom
Au	0.00 eV/atom
Te3	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	32.47	2.88	-0.00
yy	3.26	6.82	-0.00
xy	0.00	0.00	4.14

Stiffness tensor eigenvalues
Eigenvalue 0	4.14 N/m
Eigenvalue 1	6.46 N/m
Eigenvalue 2	32.84 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-2.06	-1.20	-0.00
X	-2.14	-0.80	-0.00
S	-3.73	-1.05	-0.00
Y	-0.87	-0.93	-0.00
kVBM	-0.87	-0.93	-0.00

	xx	yy	xy
Band Gap	0.75	-0.18	0.00

DCB (eV)	xx	yy	xy
Γ	-4.67	-0.72	-0.00
X	-3.29	-1.93	-0.00
S	-2.74	-0.59	-0.00
Y	-5.13	-1.42	-0.00
kCBM	-0.12	-1.11	-0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.46 m0
Max eff. mass	0.58 m0
DOS eff. mass	0.51 m0
Crystal coordinates	[0.000, 0.500]
Warping parameter	-0.001
Barrier height	> 60.8 meV
Distance to barrier	> 0.0156 Å-1

Property (CBM)	Value
Min eff. mass	0.24 m0
Max eff. mass	∞
DOS eff. mass	∞
Crystal coordinates	[0.262, 0.000]
Warping parameter	0.069
Barrier height	> 19.9 meV
Distance to barrier	> 0.0156 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.07
KVP: Direct band gap (HSE06) [eV]	1.74
Valence band maximum wrt. vacuum level (HSE06)	-5.17 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.10 eV

Born charges

ZAuij	ux	uy	uz
Px	-0.35	-0.00	-0.00
Py	0.00	0.23	0.25
Pz	0.00	0.16	-0.03

ZAuij	ux	uy	uz
Px	2.43	-0.00	-0.00
Py	-0.00	0.01	-0.51
Pz	-0.00	-0.11	-0.06

ZTeij	ux	uy	uz
Px	-1.04	0.00	-0.00
Py	-0.00	-0.12	0.13
Pz	0.00	-0.03	0.04

ZTeij	ux	uy	uz
Px	-1.04	-0.00	0.00
Py	0.00	-0.12	0.13
Pz	-0.00	-0.03	0.04

Second harmonic generation

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

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	5.309
Static interband polarizability at (y) [Å]	2.695
Static interband polarizability at (z) [Å]	0.345
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.29
Phonons only (y)	0.04
Phonons only (z)	0.01
Total (phonons + electrons) (x)	5.60
Total (phonons + electrons) (y)	2.74
Total (phonons + electrons) (z)	0.35

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	46.1	1
Mode 3	59.5	1
Mode 4	88.	1
Mode 5	125.1	1
Mode 6	141.6	1
Mode 7	153.	1
Mode 8	182.	1
Mode 9	190.2	1
Mode 10	204.5	1

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.86

Bader charges

#	Chemical symbol	Charges [|e|]
0	Au	-0.19
1	Te	0.21
2	Au	-0.22
3	Te	0.21

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	0.00	-0.00	-0.00
y	-0.00	-0.00	-0.00
z	-0.00	-0.00	-0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	0.00	-0.00	-0.00
y	-0.00	0.00	-0.00
z	0.00	0.00	-0.00

Miscellaneous

Miscellaneous details
Unique ID	2AuTe-1
Number of atoms	4
Number of species	2
Formula	Au2Te2
Reduced formula	AuTe
Stoichiometry	AB
Unit cell area [Å2]	26.609
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/AuTe/Au2Te2-d57228736661
Old uid	Au2Te2-d57228736661
Inversion symmetry	Yes
Layer group	p2/m11
Layer group number	14
Structure origin	original03-18
Band gap [eV]	0.618
gap_dir	1.253
gap_dir_nosoc	1.362
Vacuum level [eV]	2.480
Fermi level [eV]	-2.068
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.067
gap_dir_hse	1.742

Miscellaneous details
vbm_hse	-2.690
cbm_hse	-1.623
E_B	0.863
Static interband polarizability at (x) [Å]	5.309
Static interband polarizability at (y) [Å]	2.695
Static interband polarizability at (z) [Å]	0.345
Static polarizability (phonons) (x) [Å]	0.292
Static polarizability (phonons + electrons) (x) [Å]	5.601
Static polarizability (phonons) (y) [Å]	0.041
Static polarizability (phonons + electrons) (y) [Å]	2.736
Static polarizability (phonons) (z) [Å]	0.005
Static polarizability (phonons + electrons) (z) [Å]	0.350
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-13.090
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]	0.000
Heat of formation [eV/atom]	-0.105