Atoms: Ag₂Te₂

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

Stability
Energy above convex hull [eV/atom]	0.110
Heat of formation [eV/atom]	0.059
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.477
Band gap (HSE06) [eV]	0.756

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.083	-0.000	0.000	Yes
2	0.000	6.310	0.000	Yes
3	0.000	0.000	17.817	No

Lengths [Å]	4.083	6.310	17.817
Angles [°]	90.000	90.000	90.000

Convex hull

Ag2Te2 (2AgTe-3)
Heat of formation [eV/atom]	0.06
Energy above convex hull [eV/atom]	0.11

Monolayers from C2DB
Te2Ag4, (2TeAg2-1)	-0.07 eV/atom
Ag2Te2, (2AgTe-1)	-0.04 eV/atom
Te11Ag12, (1Te11Ag12-1)	-0.02 eV/atom
Ag4Te4, (4AgTe-1)	0.00 eV/atom
Te4Ag8, (4TeAg2-1)	0.01 eV/atom
AgTe2, (1AgTe2-1)	0.02 eV/atom
Ag4Te4, (4AgTe-2)	0.04 eV/atom
Ag2Te3, (1Ag2Te3-1)	0.04 eV/atom
Ag2Te2, (2AgTe-2)	0.04 eV/atom
Ag2Te2, (2AgTe-3)	0.06 eV/atom
Ag2Te2, (2AgTe-4)	0.08 eV/atom
Ag2Te2, (2AgTe-5)	0.09 eV/atom
Ag2Te4, (2AgTe2-1)	0.10 eV/atom
TeAg2, (1TeAg2-1)	0.11 eV/atom
Ag2Te4, (2AgTe2-2)	0.13 eV/atom
Te2, (2Te-1)	0.16 eV/atom
AgTe2, (1AgTe2-2)	0.18 eV/atom
AgTe2, (1AgTe2-3)	0.20 eV/atom
Te2, (2Te-2)	0.29 eV/atom
Ag2Te2, (2AgTe-6)	0.29 eV/atom
Ag2, (2Ag-1)	0.31 eV/atom

Bulk crystals from OQMD123
Ag8Te4	-0.06 eV/atom
Ag4	0.00 eV/atom
Te3	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	21.48	-0.71	0.01
yy	-0.49	3.46	0.01
xy	0.00	0.00	1.43

Stiffness tensor eigenvalues
Eigenvalue 0	1.43 N/m
Eigenvalue 1	3.45 N/m
Eigenvalue 2	21.50 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	1.52	-0.51	0.02
X	-1.69	-1.53	0.03
S	-0.03	0.45	0.02
Y	1.54	0.07	0.02
kVBM	1.54	0.07	0.02

	xx	yy	xy
Band Gap	0.32	-0.33	0.00

DCB (eV)	xx	yy	xy
Γ	-4.34	0.22	0.03
X	-0.40	-0.50	0.03
S	0.05	0.55	0.03
Y	-4.83	-0.08	0.03
kCBM	1.86	-0.25	0.03

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.59 m0
Max eff. mass	1.14 m0
DOS eff. mass	0.82 m0
Crystal coordinates	[0.000, 0.500]
Warping parameter	-0.002
Barrier height	> 29.9 meV
Distance to barrier	> 0.0153 Å-1

Property (CBM)	Value
Min eff. mass	0.28 m0
Max eff. mass	2.41 m0
DOS eff. mass	0.81 m0
Crystal coordinates	[0.238, 0.000]
Warping parameter	0.000
Barrier height	> 13.7 meV
Distance to barrier	> 0.0154 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	0.76
KVP: Direct band gap (HSE06) [eV]	1.26
Valence band maximum wrt. vacuum level (HSE06)	-5.32 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.57 eV

Born charges

ZAgij	ux	uy	uz
Px	0.06	0.00	0.00
Py	-0.00	0.58	0.30
Pz	-0.00	0.07	0.04

ZAgij	ux	uy	uz
Px	2.67	0.00	0.00
Py	0.00	0.09	-0.19
Pz	0.00	-0.04	-0.05

ZTeij	ux	uy	uz
Px	-1.36	0.00	-0.00
Py	-0.00	-0.33	-0.05
Pz	-0.00	-0.02	0.01

ZTeij	ux	uy	uz
Px	-1.36	-0.00	0.00
Py	0.00	-0.34	-0.05
Pz	-0.00	-0.02	0.00

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]	7.954
Static interband polarizability at (y) [Å]	2.155
Static interband polarizability at (z) [Å]	0.362
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.37
Phonons only (y)	0.03
Phonons only (z)	0.00
Total (phonons + electrons) (x)	8.33
Total (phonons + electrons) (y)	2.18
Total (phonons + electrons) (z)	0.36

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.1	3
Mode 2	36.4	1
Mode 3	39.4	1
Mode 4	67.3	1
Mode 5	113.9	1
Mode 6	120.9	1
Mode 7	127.9	1
Mode 8	195.5	1
Mode 9	205.7	1
Mode 10	211.2	1

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.94

Bader charges

#	Chemical symbol	Charges [|e|]
0	Ag	0.08
1	Te	-0.06
2	Ag	0.05
3	Te	-0.06

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	2AgTe-3
Number of atoms	4
Number of species	2
Formula	Ag2Te2
Reduced formula	AgTe
Stoichiometry	AB
Unit cell area [Å2]	25.763
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/AgTe/Ag2Te2-648de0a225fe
Old uid	Ag2Te2-648de0a225fe
Inversion symmetry	Yes
Layer group	p2/m11
Layer group number	14
Structure origin	original03-18
Band gap [eV]	0.477
gap_dir	0.977
gap_dir_nosoc	1.012
Vacuum level [eV]	2.458
Fermi level [eV]	-2.314
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	0.756
gap_dir_hse	1.259

Miscellaneous details
vbm_hse	-2.863
cbm_hse	-2.108
E_B	0.940
Static interband polarizability at (x) [Å]	7.954
Static interband polarizability at (y) [Å]	2.155
Static interband polarizability at (z) [Å]	0.362
Static polarizability (phonons) (x) [Å]	0.374
Static polarizability (phonons + electrons) (x) [Å]	8.328
Static polarizability (phonons) (y) [Å]	0.029
Static polarizability (phonons + electrons) (y) [Å]	2.184
Static polarizability (phonons) (z) [Å]	0.001
Static polarizability (phonons + electrons) (z) [Å]	0.363
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-11.852
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]	0.110
Heat of formation [eV/atom]	0.059