4AgBrSe-1

Overview: Ag₄Br₄Se₄ 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]	0.070
Heat of formation [eV/atom]	-0.168
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.781
Band gap (HSE06) [eV]	1.213

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	7.160	-0.000	0.000	Yes
2	-0.000	7.301	0.000	Yes
3	0.000	-0.000	34.552	No

Lengths [Å]	7.160	7.301	34.552
Angles [°]	90.000	90.000	90.003

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	Ag₄Br₄Se₄
Stoichiometry	ABC
Number of atoms	12
Unit cell area [Å²]	52.272
Thickness [Å]	4.290

Ag₄Br₄Se₄ (4AgBrSe-1)
Heat of formation [eV/atom]	-0.17
Energy above convex hull [eV/atom]	0.07

Monolayers from C2DB
Ag₄Br₄ (4AgBr-1)	-0.35 eV/atom
Ag₄Br₄ (4AgBr-2)	-0.34 eV/atom
Ag₆Br₆ (6AgBr-1)	-0.34 eV/atom
Ag₂Br₂ (2AgBr-1)	-0.34 eV/atom
Ag₂Br₂ (2AgBr-2)	-0.34 eV/atom
Ag₆Br₆ (6AgBr-2)	-0.34 eV/atom
Ag₆Br₆ (6AgBr-3)	-0.33 eV/atom
Ag₂Br₂ (2AgBr-3)	-0.33 eV/atom
Ag₅Br₅ (5AgBr-1)	-0.33 eV/atom
Ag₆Br₆ (6AgBr-4)	-0.32 eV/atom
Ag₈Br₈ (8AgBr-1)	-0.32 eV/atom
Ag₁₂Br₁₂ (12AgBr-1)	-0.32 eV/atom
Ag₃Br₃ (3AgBr-1)	-0.32 eV/atom
Ag₂Br₂ (2AgBr-4)	-0.31 eV/atom
Ag₃Br₃ (3AgBr-2)	-0.31 eV/atom
Ag₃Br₃ (3AgBr-3)	-0.31 eV/atom
Ag₂Br₂ (2AgBr-5)	-0.30 eV/atom
Ag₃Br₃ (3AgBr-4)	-0.30 eV/atom
Ag₈Br₈ (8AgBr-2)	-0.30 eV/atom
Ag₈Br₈ (8AgBr-3)	-0.30 eV/atom
Ag₆Br₆ (6AgBr-5)	-0.30 eV/atom
AgBr (1AgBr-1)	-0.30 eV/atom
Ag₂Br₂ (2AgBr-6)	-0.29 eV/atom
Ag₂Br₄ (2AgBr2-1)	-0.24 eV/atom
Ag₄Br₈ (4AgBr2-1)	-0.24 eV/atom
Ag₆Br₁₂ (6AgBr2-1)	-0.23 eV/atom
Ag₂Br₄ (2AgBr2-2)	-0.20 eV/atom
AgBr₂ (1AgBr2-1)	-0.19 eV/atom
Ag₂Br₆ (2AgBr3-1)	-0.19 eV/atom
Ag₂Br₆ (2AgBr3-2)	-0.19 eV/atom
Ag₄Br₈ (4AgBr2-2)	-0.19 eV/atom
Ag₂Br₂Se₄ (2AgBrSe2-1)	-0.18 eV/atom
Ag₂Br₂Se₄ (2AgBrSe2-2)	-0.18 eV/atom
Ag₂Br₆ (2AgBr3-3)	-0.18 eV/atom
Ag₄Br₄Se₄, (4AgBrSe-1)	-0.17 eV/atom
Ag₄Br₁₂ (4AgBr3-1)	-0.16 eV/atom
AgBr₃ (1AgBr3-1)	-0.16 eV/atom
Ag₂Br₆ (2AgBr3-4)	-0.15 eV/atom
AgBr₂ (1AgBr2-2)	-0.13 eV/atom
AgBr₂ (1AgBr2-3)	-0.09 eV/atom
Se₂Ag₄ (2SeAg2-1)	-0.09 eV/atom
Se₈Ag₁₆ (8SeAg2-1)	-0.07 eV/atom
Se₂Br₅ (1Se2Br5-1)	-0.06 eV/atom
Ag₂Br₆ (2AgBr3-5)	-0.06 eV/atom
Ag₂Br₂Se₂ (2AgBrSe-1)	-0.03 eV/atom
Ag₄Se₄ (4AgSe-1)	-0.02 eV/atom
Ag₂Br₆ (2AgBr3-6)	0.01 eV/atom
Ag₂Se₂ (2AgSe-1)	0.02 eV/atom
AgSeBr₂ (1AgSeBr2-1)	0.03 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
AgBr	-0.32 eV/atom
Ag₄Br₆	-0.28 eV/atom
Br₈Se₈	-0.10 eV/atom
Ag₈Se₄	-0.07 eV/atom
Ag₄	0.00 eV/atom
Br₄	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	21.70	6.09	-0.02
yy	5.30	13.86	-0.02
xy	0.00	0.00	19.57

Stiffness tensor eigenvalues
Eigenvalue 0	10.88 N/m
Eigenvalue 1	19.57 N/m
Eigenvalue 2	24.68 N/m

Key values [eV]
Band gap (PBE)	0.781
Direct band gap (PBE)	0.781
Valence band maximum wrt. vacuum (PBE)	-6.669
Conduction band minimum wrt. vacuum (PBE)	-5.888

Key values [eV]
Band gap (HSE06)	1.213
Direct band gap (HSE06)	1.213
Valence band maximum wrt. vacuum (HSE06)	-7.280
Conduction band minimum wrt. vacuum (HSE06)	-6.067

Property (VBM)	Value
Min eff. mass	0.38 m₀
Max eff. mass	11.29 m₀
DOS eff. mass	2.07 m₀
Crystal coordinates	[0.387, 0.065]
Warping parameter	-0.000
Barrier height	> 0.4 meV
Distance to barrier	> 0.00875 Å^-1

Property (CBM)	Value
Min eff. mass	0.32 m₀
Max eff. mass	6.13 m₀
DOS eff. mass	1.16 m₀
Crystal coordinates	[-0.404, 0.001]
Warping parameter	0.002
Barrier height	> 2.9 meV
Distance to barrier	> 0.00875 Å^-1

Z^Se_ij	u_x	u_y	u_z
P_x	0.77	1.90	1.43
P_y	1.55	0.47	-0.71
P_z	0.06	-0.02	0.09

Z^Se_ij	u_x	u_y	u_z
P_x	0.77	1.90	1.43
P_y	1.55	0.47	-0.71
P_z	0.06	-0.02	0.09

Z^Ag_ij	u_x	u_y	u_z
P_x	1.14	-1.02	-1.01
P_y	-0.58	1.00	-0.52
P_z	0.02	-0.00	0.17

Z^Ag_ij	u_x	u_y	u_z
P_x	1.14	-1.02	-1.01
P_y	-0.58	0.99	-0.52
P_z	0.02	-0.00	0.17

Z^Br_ij	u_x	u_y	u_z
P_x	-1.91	0.75	-0.42
P_y	-0.18	-1.47	-0.39
P_z	-0.08	-0.00	-0.26

Z^Br_ij	u_x	u_y	u_z
P_x	-1.91	0.75	-0.42
P_y	-0.18	-1.47	-0.39
P_z	-0.08	-0.00	-0.26

Z^Se_ij	u_x	u_y	u_z
P_x	0.78	-1.90	1.43
P_y	-1.55	0.47	0.71
P_z	0.06	0.02	0.09

Z^Se_ij	u_x	u_y	u_z
P_x	0.78	-1.90	1.43
P_y	-1.55	0.47	0.71
P_z	0.06	0.02	0.09

Z^Ag_ij	u_x	u_y	u_z
P_x	1.14	1.02	-1.01
P_y	0.58	0.99	0.52
P_z	0.02	0.00	0.17

Z^Ag_ij	u_x	u_y	u_z
P_x	1.14	1.02	-1.01
P_y	0.58	0.99	0.52
P_z	0.02	0.00	0.17

Z^Br_ij	u_x	u_y	u_z
P_x	-1.91	-0.75	-0.42
P_y	0.18	-1.47	0.39
P_z	-0.08	0.00	-0.26

Z^Br_ij	u_x	u_y	u_z
P_x	-1.91	-0.75	-0.42
P_y	0.18	-1.47	0.39
P_z	-0.08	0.00	-0.26

Atom No.	Chemical symbol	Charges [\|e\|]
0	Se	-0.01
1	Se	-0.01
2	Se	-0.01
3	Se	-0.01
4	Ag	0.44
5	Ag	0.44
6	Ag	0.44
7	Ag	0.44
8	Br	-0.43
9	Br	-0.43
10	Br	-0.43
11	Br	-0.43

Miscellaneous details
Unique ID	4AgBrSe-1
Number of atoms	12
Number of species	3
Formula	Ag₄Br₄Se₄
Reduced formula	AgBrSe
Stoichiometry	ABC
Unit cell area [Å²]	52.272
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC/AgBrSe/Ag4Br4Se4-b349c7c38fab
Old uid	Ag4Br4Se4-e1f92c47611e
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]	4.290
Structure origin	Lyngby22_LDP
Band gap (PBE) [eV]	0.781
Direct band gap (PBE) [eV]	0.781

Miscellaneous details
gap_dir_nosoc	0.793
Vacuum level [eV]	1.713
Fermi level wrt. vacuum (PBE) [eV]	-6.279
Valence band maximum wrt. vacuum (PBE) [eV]	-6.669
Conduction band minimum wrt. vacuum (PBE) [eV]	-5.888
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.213
Direct band gap (HSE06) [eV]	1.213
Fermi level wrt. vacuum (HSE) [eV]	-6.673
Valence band maximum wrt. vacuum (HSE06) [eV]	-7.280
Conduction band minimum wrt. vacuum (HSE06) [eV]	-6.067
Energy [eV]	-33.650
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]	0.070
Heat of formation [eV/atom]	-0.168

Overview: Ag4Br4Se4

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