Structure info
Layer group p3m1
Layer group number 69
Structure origin exfoliated02-21
COD id of parent bulk structure COD 1528775
Stability
Energy above convex hull [eV/atom] 0.372
Heat of formation [eV/atom] -0.161
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.208 -0.000 0.000 Yes
2 -2.104 3.644 0.000 Yes
3 0.000 -0.000 36.962 No
Lengths [Å] 4.208 4.208 36.962
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 69
Layer group p3m1
Space group number (bulk in AA-stacking) 156
Space group (bulk in AA-stacking) P3m1
Point group 3m
Inversion symmetry No
Structure data
Formula In2Se3
Stoichiometry A2B3
Number of atoms 5
Unit cell area [Å2] 15.335
Thickness [Å] 6.909

In2Se3 (1In2Se3-4)
Heat of formation [eV/atom] -0.16
Energy above convex hull [eV/atom] 0.37
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

A2B3/1In2Se3/4/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.46

Cij (N/m) xx yy xy
xx 20.93 2.83 0.04
yy 2.93 20.81 0.04
xy 0.00 0.00 19.27
Stiffness tensor eigenvalues
Eigenvalue 0 17.99 N/m
Eigenvalue 1 19.27 N/m
Eigenvalue 2 23.75 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.454
DOS BZ

A2B3/1In2Se3/4/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 In 0.97
1 Se -0.46
2 Se -0.48
3 In 0.64
4 Se -0.68

Miscellaneous details
Unique ID 1In2Se3-4
Number of atoms 5
Number of species 2
Formula In2Se3
Reduced formula In2Se3
Stoichiometry A2B3
Unit cell area [Å2] 15.335
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/In6Se9
Old uid In2Se3-fbe3ea885b06
Space group (bulk in AA-stacking) P3m1
Space group number (bulk in AA-stacking) 156
Point group 3m
Inversion symmetry No
Layer group number 69
Layer group p3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 6.909
Miscellaneous details
Structure origin exfoliated02-21
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 2.279
Fermi level wrt. vacuum (PBE) [eV] -4.454
minhessianeig -0.458
Dynamically stable No
Energy [eV] -16.781
COD id of parent bulk structure COD 1528775
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] 0.372
Heat of formation [eV/atom] -0.161
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