2AgClSe2-1

Overview: Ag₂Cl₂Se₄ Crystal structure
Stability

Linear deformations

Electronic bands

Electronic properties

Optical properties

Structure info
Layer group	p2_111
Layer group number	9
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.237
Dynamically stable	Yes

Basic properties
Magnetic	No
Ferroelectric	Yes
Band gap (PBE) [eV]	1.340
Band gap (HSE06) [eV]	2.421

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.277	0.000	0.000	Yes
2	0.000	8.260	0.000	Yes
3	0.000	0.000	18.170	No

Lengths [Å]	5.277	8.260	18.170
Angles [°]	90.000	90.000	90.000

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	9
Layer group	p2_111
Space group number (bulk in AA-stacking)	4
Space group (bulk in AA-stacking)	P2_1
Point group	2
Inversion symmetry	No

Structure data
Formula	Ag₂Cl₂Se₄
Stoichiometry	ABC₂
Number of atoms	8
Unit cell area [Å²]	43.587
Thickness [Å]	3.148

Ag₂Cl₂Se₄ (2AgClSe2-1)
Heat of formation [eV/atom]	-0.24
Energy above convex hull [eV/atom]	0.00

Monolayers from C2DB
Ag₃Cl₃ (3AgCl-1)	-0.44 eV/atom
Ag₂Cl₂ (2AgCl-1)	-0.44 eV/atom
Ag₆Cl₆ (6AgCl-1)	-0.43 eV/atom
Ag₄Cl₄ (4AgCl-1)	-0.43 eV/atom
Ag₃Cl₃ (3AgCl-2)	-0.43 eV/atom
Ag₆Cl₆ (6AgCl-2)	-0.43 eV/atom
Ag₁₂Cl₁₂ (12AgCl-1)	-0.43 eV/atom
Ag₂Cl₂ (2AgCl-2)	-0.42 eV/atom
Ag₆Cl₆ (6AgCl-3)	-0.42 eV/atom
Ag₆Cl₆ (6AgCl-4)	-0.42 eV/atom
Ag₃Cl₃ (3AgCl-3)	-0.42 eV/atom
Ag₄Cl₄ (4AgCl-2)	-0.42 eV/atom
Ag₄Cl₄ (4AgCl-3)	-0.41 eV/atom
Ag₂Cl₂ (2AgCl-3)	-0.41 eV/atom
Ag₈Cl₈ (8AgCl-1)	-0.41 eV/atom
Ag₂Cl₂ (2AgCl-4)	-0.41 eV/atom
Ag₁₆Cl₁₆ (16AgCl-1)	-0.41 eV/atom
Ag₈Cl₈ (8AgCl-2)	-0.40 eV/atom
AgCl (1AgCl-1)	-0.40 eV/atom
Ag₃Cl₃ (3AgCl-4)	-0.40 eV/atom
Ag₂Cl₂ (2AgCl-5)	-0.40 eV/atom
Ag₂Cl₂ (2AgCl-6)	-0.39 eV/atom
Ag₂Cl₂ (2AgCl-7)	-0.39 eV/atom
Ag₄Cl₄ (4AgCl-4)	-0.38 eV/atom
Ag₂Cl₄ (2AgCl2-1)	-0.36 eV/atom
Ag₄Cl₈ (4AgCl2-1)	-0.36 eV/atom
AgCl₂ (1AgCl2-1)	-0.29 eV/atom
Ag₄Cl₈ (4AgCl2-2)	-0.28 eV/atom
Ag₄Cl₄Se₄ (4AgClSe-1)	-0.24 eV/atom
Ag₂Cl₂Se₄, (2AgClSe2-1)	-0.24 eV/atom
Ag₂Cl₂Se₄ (2AgClSe2-2)	-0.23 eV/atom
AgCl₂ (1AgCl2-2)	-0.20 eV/atom
AgCl₃ (1AgCl3-1)	-0.18 eV/atom
AgCl₂ (1AgCl2-3)	-0.17 eV/atom
Ag₂Cl₆ (2AgCl3-1)	-0.15 eV/atom
Ag₂Cl₂Se₂ (2AgClSe-1)	-0.11 eV/atom
Se₂Ag₄ (2SeAg2-1)	-0.09 eV/atom
Se₈Ag₁₆ (8SeAg2-1)	-0.07 eV/atom
Ag₂Cl₆ (2AgCl3-2)	-0.04 eV/atom
AgClSe (1AgClSe-1)	-0.04 eV/atom
Ag₄Se₄ (4AgSe-1)	-0.02 eV/atom
Ag₂Se₂ (2AgSe-1)	0.02 eV/atom
Ag₈Se₁₂ (4Ag2Se3-1)	0.03 eV/atom
Ag₂Se₄ (2AgSe2-1)	0.05 eV/atom
Ag₂Se₂ (2AgSe-2)	0.05 eV/atom
Ag₂Se₂ (2AgSe-3)	0.06 eV/atom
AgSe₂ (1AgSe2-1)	0.11 eV/atom
SeAg₂ (1SeAg2-1)	0.15 eV/atom
Ag₂Se₂ (2AgSe-4)	0.15 eV/atom
Ag₂Se₂ (2AgSe-5)	0.18 eV/atom
Ag₂Se₄ (2AgSe2-2)	0.19 eV/atom
Se₂ (2Se-1)	0.21 eV/atom
AgSe₂ (1AgSe2-2)	0.22 eV/atom
Ag₂Se₂ (2AgSe-6)	0.27 eV/atom
Se₂ (2Se-2)	0.29 eV/atom
Ag₂ (2Ag-1)	0.31 eV/atom
AgSe₂ (1AgSe2-3)	0.32 eV/atom

Bulk crystals from OQMD123
AgCl	-0.42 eV/atom
Ag₄Cl₆	-0.40 eV/atom
Cl₃₂Se₈	-0.36 eV/atom
Ag₈Se₄	-0.07 eV/atom
Ag₄	0.00 eV/atom
Cl₄	0.00 eV/atom
Se₃	0.00 eV/atom

Minimum eigenvalue of Hessian [eV/Å²]	-0.00

D_VB [eV]	xx	yy	xy
Γ	0.68	2.84	-0.02
X	-2.36	-0.67	-0.02
S	0.70	2.34	-0.02
Y	-0.64	-1.92	-0.02
k_VBM	-0.64	-1.92	-0.02

	xx	yy	xy
Band gap [eV]	-2.61	0.48	-0.00

D_CB [eV]	xx	yy	xy
Γ	-0.12	0.31	-0.02
X	-1.93	-0.89	-0.04
S	-2.28	-1.11	-0.04
Y	-3.25	-1.44	-0.02
k_CBM	-3.25	-1.44	-0.02

C_ij (N/m)	xx	yy	xy
xx	10.91	2.81	-0.00
yy	3.14	10.45	0.04
xy	-0.03	-0.01	9.77

Stiffness tensor eigenvalues
Eigenvalue 0	7.70 N/m
Eigenvalue 1	9.77 N/m
Eigenvalue 2	13.66 N/m

c_ij [e/Å]	xx	yy	xy
x	-0.04	0.00	-0.00
y	0.00	-0.00	0.02
z	0.00	0.00	0.01

c_ij^clamped [e/Å]	xx	yy	xy
x	0.03	-0.02	0.00
y	-0.00	-0.00	-0.03
z	0.00	-0.00	-0.00

Key values [eV]
Band gap (PBE)	1.340
Direct band gap (PBE)	1.343
Valence band maximum wrt. vacuum (PBE)	-6.112
Conduction band minimum wrt. vacuum (PBE)	-4.772

Key values [eV]
Band gap (HSE06)	2.421
Direct band gap (HSE06)	2.423
Valence band maximum wrt. vacuum (HSE06)	-7.021
Conduction band minimum wrt. vacuum (HSE06)	-4.600

Property (VBM)	Value
Min eff. mass	0.62 m₀
Max eff. mass	3.75 m₀
DOS eff. mass	1.52 m₀
Crystal coordinates	[0.000, 0.496]
Warping parameter	-0.006
Barrier height	> 20.4 meV
Distance to barrier	> 0.0118 Å^-1

Property (CBM)	Value
Min eff. mass	0.68 m₀
Max eff. mass	1.63 m₀
DOS eff. mass	1.05 m₀
Crystal coordinates	[0.000, 0.445]
Warping parameter	0.000
Barrier height	4.0 meV
Distance to barrier	0.00671 Å^-1

Z^Cl_ij	u_x	u_y	u_z
P_x	-1.39	0.15	-0.17
P_y	0.17	-2.09	-0.03
P_z	-0.01	0.02	-0.38

Z^Se_ij	u_x	u_y	u_z
P_x	0.57	0.76	-0.11
P_y	0.69	0.95	0.33
P_z	0.02	0.03	0.06

Z^Se_ij	u_x	u_y	u_z
P_x	-0.08	0.07	-0.13
P_y	-0.11	-0.11	-0.55
P_z	0.04	-0.09	0.04

Z^Ag_ij	u_x	u_y	u_z
P_x	0.90	-0.08	-0.59
P_y	-0.09	1.24	0.25
P_z	-0.12	0.04	0.27

Z^Cl_ij	u_x	u_y	u_z
P_x	-1.39	-0.15	0.18
P_y	-0.17	-2.09	-0.03
P_z	0.01	0.02	-0.38

Z^Se_ij	u_x	u_y	u_z
P_x	0.57	-0.76	0.11
P_y	-0.69	0.95	0.33
P_z	-0.02	0.03	0.06

Z^Se_ij	u_x	u_y	u_z
P_x	-0.08	-0.07	0.13
P_y	0.11	-0.11	-0.55
P_z	-0.04	-0.09	0.04

Z^Ag_ij	u_x	u_y	u_z
P_x	0.90	0.08	0.59
P_y	0.09	1.25	0.25
P_z	0.12	0.04	0.27

Atom No.	Chemical symbol	Charges [\|e\|]
0	Cl	-0.57
1	Cl	-0.57
2	Se	0.11
3	Se	0.11
4	Se	0.03
5	Se	0.03
6	Ag	0.43
7	Ag	0.43

Spontaneous polarization vector component [pC/m]	Value
P_x	358.53
P_y	0.06
P_z	0.00

Properties
Interband polarizability (x) [Å]	2.405
Interband polarizability (y) [Å]	2.110
Interband polarizability (z) [Å]	0.297

Static polarizability [Å]
Phonons only (x)	1.92
Phonons only (y)	2.64
Phonons only (z)	0.06
Total (phonons + electrons) (x)	4.32
Total (phonons + electrons) (y)	4.75
Total (phonons + electrons) (z)	0.36

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

Miscellaneous details
Unique ID	2AgClSe2-1
Number of atoms	8
Number of species	3
Formula	Ag₂Cl₂Se₄
Reduced formula	AgClSe₂
Stoichiometry	ABC₂
Unit cell area [Å²]	43.587
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC2/AgClSe2/Ag2Cl2Se4-55e92c5d7b58
Old uid	Ag2Cl2Se4-55e92c5d7b58
Space group (bulk in AA-stacking)	P2_1
Space group number (bulk in AA-stacking)	4
Point group	2
Inversion symmetry	No
Layer group number	9
Layer group	p2_111
2D Bravais type	Rectangular (op)
Thickness [Å]	3.148
Structure origin	original03-18
Band gap (PBE) [eV]	1.340
Direct band gap (PBE) [eV]	1.343
gap_dir_nosoc	1.390
Vacuum level [eV]	2.458
Fermi level wrt. vacuum (PBE) [eV]	-5.442
Valence band maximum wrt. vacuum (PBE) [eV]	-6.112
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.772

Miscellaneous details
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	2.421
Direct band gap (HSE06) [eV]	2.423
Fermi level wrt. vacuum (HSE) [eV]	-5.914
Valence band maximum wrt. vacuum (HSE06) [eV]	-7.021
Conduction band minimum wrt. vacuum (HSE06) [eV]	-4.600
Interband polarizability (x) [Å]	2.405
Interband polarizability (y) [Å]	2.110
Interband polarizability (z) [Å]	0.297
Static polarizability (phonons) (x) [Å]	1.917
Static polarizability (phonons + electrons) (x) [Å]	4.322
Static polarizability (phonons) (y) [Å]	2.638
Static polarizability (phonons + electrons) (y) [Å]	4.748
Static polarizability (phonons) (z) [Å]	0.059
Static polarizability (phonons + electrons) (z) [Å]	0.356
Energy [eV]	-25.078
Magnetic	No
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Ferroelectric	Yes
Spontaneous polarization [pC/m]	358.528
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.237

Overview: Ag2Cl2Se4

Crystal structure

Stability

Convex hull

Phonons

Linear deformations

Deformation potentials

Stiffness tensor

Piezoelectric tensor

Electronic bands

Band structure and DOS

Electronic band structure (HSE06@PBE)

Effective masses

Electronic properties

Born charges

Bader charges

Spontaneous polarization

Optical properties

Optical polarizability

Infrared polarizability

Shift current

Miscellaneous