4AgClSe-1

Overview: Ag₄Cl₄Se₄ Crystal structure
Stability

Linear deformations

Electronic bands

Electronic properties

Structure info
Layer group	p2_1/b11
Layer group number	17
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.067
Heat of formation [eV/atom]	-0.237
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.837
Band gap (HSE06) [eV]	1.279

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	7.050	0.000	0.000	Yes
2	0.000	7.374	0.000	Yes
3	0.000	0.000	34.552	No

Lengths [Å]	7.050	7.374	34.552
Angles [°]	90.000	90.000	89.999

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	17
Layer group	p2_1/b11
Space group number (bulk in AA-stacking)	14
Space group (bulk in AA-stacking)	P2_1/c
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Ag₄Cl₄Se₄
Stoichiometry	ABC
Number of atoms	12
Unit cell area [Å²]	51.982
Thickness [Å]	3.903

Ag₄Cl₄Se₄ (4AgClSe-1)
Heat of formation [eV/atom]	-0.24
Energy above convex hull [eV/atom]	0.07

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

C_ij (N/m)	xx	yy	xy
xx	24.78	8.34	0.02
yy	7.16	13.51	0.01
xy	-0.00	-0.00	20.39

Stiffness tensor eigenvalues
Eigenvalue 0	9.58 N/m
Eigenvalue 1	20.39 N/m
Eigenvalue 2	28.71 N/m

Key values [eV]
Band gap (PBE)	0.837
Direct band gap (PBE)	0.837
Valence band maximum wrt. vacuum (PBE)	-6.869
Conduction band minimum wrt. vacuum (PBE)	-6.032

Key values [eV]
Band gap (HSE06)	1.279
Direct band gap (HSE06)	1.280
Valence band maximum wrt. vacuum (HSE06)	-7.477
Conduction band minimum wrt. vacuum (HSE06)	-6.198

Property (VBM)	Value
Min eff. mass	0.28 m₀
Max eff. mass	16.77 m₀
DOS eff. mass	2.17 m₀
Crystal coordinates	[-0.389, 0.101]
Warping parameter	-0.000
Barrier height	> 0.8 meV
Distance to barrier	> 0.0129 Å^-1

Property (CBM)	Value
Min eff. mass	0.33 m₀
Max eff. mass	2.72 m₀
DOS eff. mass	0.95 m₀
Crystal coordinates	[0.427, 0.000]
Warping parameter	0.002
Barrier height	> 8.1 meV
Distance to barrier	> 0.0121 Å^-1

Z^Se_ij	u_x	u_y	u_z
P_x	0.86	1.72	1.26
P_y	1.57	0.18	-0.52
P_z	0.05	0.00	0.11

Z^Se_ij	u_x	u_y	u_z
P_x	0.86	1.72	1.26
P_y	1.57	0.18	-0.52
P_z	0.05	0.00	0.11

Z^Ag_ij	u_x	u_y	u_z
P_x	1.25	-0.81	-0.81
P_y	-0.36	0.99	-0.48
P_z	0.03	0.00	0.21

Z^Ag_ij	u_x	u_y	u_z
P_x	1.25	-0.81	-0.81
P_y	-0.36	0.99	-0.48
P_z	0.03	0.00	0.21

Z^Cl_ij	u_x	u_y	u_z
P_x	-2.11	0.76	-0.45
P_y	-0.28	-1.17	-0.35
P_z	-0.08	0.01	-0.31

Z^Cl_ij	u_x	u_y	u_z
P_x	-2.11	0.76	-0.45
P_y	-0.28	-1.17	-0.35
P_z	-0.08	0.01	-0.31

Z^Se_ij	u_x	u_y	u_z
P_x	0.86	-1.72	1.26
P_y	-1.57	0.18	0.52
P_z	0.05	-0.00	0.11

Z^Se_ij	u_x	u_y	u_z
P_x	0.86	-1.72	1.26
P_y	-1.57	0.18	0.52
P_z	0.05	-0.00	0.11

Z^Ag_ij	u_x	u_y	u_z
P_x	1.25	0.81	-0.81
P_y	0.36	0.99	0.48
P_z	0.03	-0.00	0.21

Z^Ag_ij	u_x	u_y	u_z
P_x	1.25	0.81	-0.81
P_y	0.36	0.99	0.48
P_z	0.03	-0.00	0.21

Z^Cl_ij	u_x	u_y	u_z
P_x	-2.11	-0.76	-0.45
P_y	0.28	-1.17	0.35
P_z	-0.08	-0.01	-0.31

Z^Cl_ij	u_x	u_y	u_z
P_x	-2.11	-0.76	-0.45
P_y	0.28	-1.17	0.35
P_z	-0.08	-0.01	-0.31

Atom No.	Chemical symbol	Charges [\|e\|]
0	Se	0.02
1	Se	0.02
2	Se	0.02
3	Se	0.02
4	Ag	0.51
5	Ag	0.51
6	Ag	0.51
7	Ag	0.51
8	Cl	-0.53
9	Cl	-0.53
10	Cl	-0.53
11	Cl	-0.53

Miscellaneous details
Unique ID	4AgClSe-1
Number of atoms	12
Number of species	3
Formula	Ag₄Cl₄Se₄
Reduced formula	AgClSe
Stoichiometry	ABC
Unit cell area [Å²]	51.982
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC/AgClSe/Ag4Cl4Se4-e23eeb4a39bd
Old uid	Ag4Cl4Se4-8f756c5e6660
Space group (bulk in AA-stacking)	P2_1/c
Space group number (bulk in AA-stacking)	14
Point group	2/m
Inversion symmetry	Yes
Layer group number	17
Layer group	p2_1/b11
2D Bravais type	Rectangular (op)
Thickness [Å]	3.903
Structure origin	Lyngby22_LDP
Band gap (PBE) [eV]	0.837
Direct band gap (PBE) [eV]	0.837

Miscellaneous details
gap_dir_nosoc	0.835
Vacuum level [eV]	1.643
Fermi level wrt. vacuum (PBE) [eV]	-6.451
Valence band maximum wrt. vacuum (PBE) [eV]	-6.869
Conduction band minimum wrt. vacuum (PBE) [eV]	-6.032
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.279
Direct band gap (HSE06) [eV]	1.280
Fermi level wrt. vacuum (HSE) [eV]	-6.837
Valence band maximum wrt. vacuum (HSE06) [eV]	-7.477
Conduction band minimum wrt. vacuum (HSE06) [eV]	-6.198
Energy [eV]	-35.277
Magnetic	No
Total magnetic moment [μ_B]	0.000
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]	0.067
Heat of formation [eV/atom]	-0.237

Overview: Ag4Cl4Se4

Crystal structure

Stability

Convex hull

Phonons

Linear deformations

Stiffness tensor

Electronic bands

Band structure and DOS

Electronic band structure (HSE06@PBE)

Effective masses

Electronic properties

Born charges

Bader charges

Miscellaneous