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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] 0.019
Heat of formation [eV/atom] -0.515
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.279
Band gap (HSE06) [eV] 2.081
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.211 0.000 0.000 Yes
2 0.000 12.873 0.000 Yes
3 0.000 0.000 34.230 No
Lengths [Å] 7.211 12.873 34.230
Angles [°] 90.000 90.000 89.998

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 In8Se12
Stoichiometry A2B3
Number of atoms 20
Unit cell area [Å2] 92.823
Thickness [Å] 4.621

In8Se12 (4In2Se3-1)
Heat of formation [eV/atom] -0.51
Energy above convex hull [eV/atom] 0.02
Monolayers from C2DB
In2Se2 (2InSe-1) -0.54 eV/atom
In2Se2 (2InSe-2) -0.53 eV/atom
In4Se6 (2In2Se3-1) -0.53 eV/atom
In2Se3 (1In2Se3-1) -0.53 eV/atom
In8Se12, (4In2Se3-1) -0.51 eV/atom
In3Se4 (1In3Se4-1) -0.51 eV/atom
In2Se2 (2InSe-3) -0.50 eV/atom
In2Se3 (1In2Se3-2) -0.50 eV/atom
Se12In13 (1Se12In13-1) -0.49 eV/atom
In2Se3 (1In2Se3-3) -0.48 eV/atom
Se12In14 (2Se6In7-1) -0.44 eV/atom
Se12In15 (3Se4In5-1) -0.42 eV/atom
In2Se2 (2InSe-4) -0.39 eV/atom
In2Se5 (1In2Se5-1) -0.36 eV/atom
In2Se2 (2InSe-5) -0.29 eV/atom
In2Se2 (2InSe-6) -0.23 eV/atom
In2Se4 (2InSe2-1) -0.22 eV/atom
InSe2 (1InSe2-1) -0.21 eV/atom
In2Se3 (1In2Se3-4) -0.16 eV/atom
In2Se4 (2InSe2-2) -0.16 eV/atom
In2Se4 (2InSe2-3) -0.11 eV/atom
In2Se4 (2InSe2-4) -0.04 eV/atom
InSe4 (1InSe4-1) 0.04 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
In4Se4 -0.53 eV/atom
In12Se18 -0.53 eV/atom
In 0.00 eV/atom
Se3 0.00 eV/atom

A2B3/4In2Se3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 28.05 2.74 -0.00
yy 3.14 7.73 0.00
xy -0.00 0.00 17.97
Stiffness tensor eigenvalues
Eigenvalue 0 7.32 N/m
Eigenvalue 1 17.97 N/m
Eigenvalue 2 28.46 N/m

Key values [eV]
Band gap (PBE) 1.279
Direct band gap (PBE) 1.279
Valence band maximum wrt. vacuum (PBE) -5.459
Conduction band minimum wrt. vacuum (PBE) -4.180
DOS BZ

Key values [eV]
Band gap (HSE06) 2.081
Direct band gap (HSE06) 2.081
Valence band maximum wrt. vacuum (HSE06) -6.064
Conduction band minimum wrt. vacuum (HSE06) -3.984

VBM
Property (VBM) Value
Min eff. mass 0.82 m0
Max eff. mass 3.30 m0
DOS eff. mass 1.65 m0
Crystal coordinates [0.000, -0.001]
Warping parameter -0.008
Barrier height > 5.5 meV
Distance to barrier > 0.0116 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.22 m0
Max eff. mass 0.30 m0
DOS eff. mass 0.26 m0
Crystal coordinates [0.000, -0.000]
Warping parameter 0.000
Barrier height > 68.1 meV
Distance to barrier > 0.0116 Å-1

ZInij ux uy uz
Px 2.96 0.25 -0.37
Py -0.25 2.63 -1.14
Pz -0.03 -0.09 0.39
ZInij ux uy uz
Px 2.76 -0.35 0.44
Py 0.19 2.54 -1.03
Pz 0.03 -0.10 0.39
ZInij ux uy uz
Px 2.96 -0.25 -0.37
Py 0.25 2.63 1.14
Pz -0.03 0.09 0.39
ZInij ux uy uz
Px 2.76 -0.35 0.44
Py 0.19 2.54 -1.02
Pz 0.03 -0.10 0.39
ZSeij ux uy uz
Px -2.62 0.12 0.02
Py -0.18 -2.40 0.07
Pz 0.01 0.02 -0.20
ZSeij ux uy uz
Px -1.39 -0.21 0.01
Py -0.12 -1.52 0.49
Pz -0.00 0.05 -0.29
ZSeij ux uy uz
Px -1.70 -0.69 -0.09
Py -0.71 -1.26 0.45
Pz -0.01 0.03 -0.30
ZSeij ux uy uz
Px -1.39 0.21 0.01
Py 0.12 -1.52 -0.49
Pz -0.00 -0.05 -0.29
ZSeij ux uy uz
Px -2.62 -0.12 0.02
Py 0.18 -2.40 -0.07
Pz 0.01 -0.02 -0.20
ZSeij ux uy uz
Px -1.70 -0.69 -0.09
Py -0.71 -1.26 0.45
Pz -0.01 0.03 -0.30
ZInij ux uy uz
Px 2.96 -0.25 -0.37
Py 0.25 2.63 1.14
Pz -0.03 0.09 0.39
ZInij ux uy uz
Px 2.76 0.35 0.44
Py -0.19 2.54 1.03
Pz 0.03 0.10 0.39
ZInij ux uy uz
Px 2.96 0.25 -0.37
Py -0.25 2.63 -1.14
Pz -0.03 -0.09 0.39
ZInij ux uy uz
Px 2.76 0.35 0.44
Py -0.19 2.54 1.02
Pz 0.03 0.10 0.39
ZSeij ux uy uz
Px -2.62 -0.12 0.02
Py 0.18 -2.40 -0.07
Pz 0.01 -0.02 -0.20
ZSeij ux uy uz
Px -1.39 0.21 0.01
Py 0.12 -1.52 -0.49
Pz -0.00 -0.05 -0.29
ZSeij ux uy uz
Px -1.70 0.69 -0.09
Py 0.71 -1.26 -0.45
Pz -0.01 -0.03 -0.30
ZSeij ux uy uz
Px -1.39 -0.21 0.01
Py -0.12 -1.52 0.49
Pz -0.00 0.05 -0.29
ZSeij ux uy uz
Px -2.62 0.12 0.02
Py -0.18 -2.40 0.07
Pz 0.01 0.02 -0.20
ZSeij ux uy uz
Px -1.70 0.69 -0.09
Py 0.71 -1.26 -0.45
Pz -0.01 -0.03 -0.30

Miscellaneous details
Unique ID 4In2Se3-1
Number of atoms 20
Number of species 2
Formula In8Se12
Reduced formula In2Se3
Stoichiometry A2B3
Unit cell area [Å2] 92.823
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/In2Se3/In8Se12-385f3beec57d
Old uid In8Se12-3f400c8308ca
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] 4.621
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 1.279
Direct band gap (PBE) [eV] 1.279
Miscellaneous details
gap_dir_nosoc 1.303
Vacuum level [eV] 1.723
Fermi level wrt. vacuum (PBE) [eV] -4.820
Valence band maximum wrt. vacuum (PBE) [eV] -5.459
Conduction band minimum wrt. vacuum (PBE) [eV] -4.180
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 2.081
Direct band gap (HSE06) [eV] 2.081
Fermi level wrt. vacuum (HSE) [eV] -5.024
Valence band maximum wrt. vacuum (HSE06) [eV] -6.064
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.984
Energy [eV] -74.194
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] 0.019
Heat of formation [eV/atom] -0.515
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