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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
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 Ag4Se4Br4
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

ABC/4AgBrSe/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (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
DOS BZ

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

VBM
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
CBM
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

ZSeij ux uy uz
Px 0.77 1.90 1.43
Py 1.55 0.47 -0.71
Pz 0.06 -0.02 0.09
ZSeij ux uy uz
Px 0.77 1.90 1.43
Py 1.55 0.47 -0.71
Pz 0.06 -0.02 0.09
ZAgij ux uy uz
Px 1.14 -1.02 -1.01
Py -0.58 1.00 -0.52
Pz 0.02 -0.00 0.17
ZAgij ux uy uz
Px 1.14 -1.02 -1.01
Py -0.58 0.99 -0.52
Pz 0.02 -0.00 0.17
ZBrij ux uy uz
Px -1.91 0.75 -0.42
Py -0.18 -1.47 -0.39
Pz -0.08 -0.00 -0.26
ZBrij ux uy uz
Px -1.91 0.75 -0.42
Py -0.18 -1.47 -0.39
Pz -0.08 -0.00 -0.26
ZSeij ux uy uz
Px 0.78 -1.90 1.43
Py -1.55 0.47 0.71
Pz 0.06 0.02 0.09
ZSeij ux uy uz
Px 0.78 -1.90 1.43
Py -1.55 0.47 0.71
Pz 0.06 0.02 0.09
ZAgij ux uy uz
Px 1.14 1.02 -1.01
Py 0.58 0.99 0.52
Pz 0.02 0.00 0.17
ZAgij ux uy uz
Px 1.14 1.02 -1.01
Py 0.58 0.99 0.52
Pz 0.02 0.00 0.17
ZBrij ux uy uz
Px -1.91 -0.75 -0.42
Py 0.18 -1.47 0.39
Pz -0.08 0.00 -0.26
ZBrij ux uy uz
Px -1.91 -0.75 -0.42
Py 0.18 -1.47 0.39
Pz -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 Ag4Se4Br4
Reduced formula AgSeBr
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 [μB] 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