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Structure info
Layer group p4/mmm
Layer group number 61
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.305
Heat of formation [eV/atom] -0.232
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 5.648 -0.000 0.000 Yes
2 0.000 5.648 0.000 Yes
3 0.000 0.000 15.000 No
Lengths [Å] 5.648 5.648 15.000
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 61
Layer group p4/mmm
Space group number (bulk in AA-stacking) 123
Space group (bulk in AA-stacking) P4/mmm
Point group 4/mmm
Inversion symmetry Yes
Structure data
Formula In2Se2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 31.902
Thickness [Å] 0.000

In2Se2 (2InSe-6)
Heat of formation [eV/atom] -0.23
Energy above convex hull [eV/atom] 0.31
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

AB/2InSe/6/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 22.66 43.13 0.00
yy 43.13 22.66 0.00
xy 0.00 0.00 19.79
Stiffness tensor eigenvalues
Eigenvalue 0 -20.47 N/m
Eigenvalue 1 19.79 N/m
Eigenvalue 2 65.78 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.013
DOS BZ

AB/2InSe/6/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 In 0.75
1 In 0.75
2 Se -0.75
3 Se -0.75

AB/2InSe/6/rpa-pol-x.png AB/2InSe/6/rpa-pol-z.png
AB/2InSe/6/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 2.014
Interband polarizability (y) [Å] 2.014
Interband polarizability (z) [Å] 0.221
Plasma frequency (x) [eV Å0.5] 10.483
Plasma frequency (y) [eV Å0.5] 10.483

AB/2InSe/6/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0.1 3
Mode 2 16. 1
Mode 3 29.8 1
Mode 4 61. 2
Mode 5 67.3 1
Mode 6 128.3 2
Mode 7 165. 2

Miscellaneous details
Unique ID 2InSe-6
Number of atoms 4
Number of species 2
Formula In2Se2
Reduced formula InSe
Stoichiometry AB
Unit cell area [Å2] 31.902
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/InSe/In2Se2-80128895cd2d
Old uid In2Se2-80128895cd2d
Space group (bulk in AA-stacking) P4/mmm
Space group number (bulk in AA-stacking) 123
Point group 4/mmm
Inversion symmetry Yes
Layer group number 61
Layer group p4/mmm
2D Bravais type Square (tp)
Thickness [Å] 0.000
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 2.234
Fermi level wrt. vacuum (PBE) [eV] -4.013
minhessianeig -0.000
Dynamically stable No
Interband polarizability (x) [Å] 2.014
Interband polarizability (y) [Å] 2.014
Interband polarizability (z) [Å] 0.221
Plasma frequency (x) [eV Å0.5] 10.483
Plasma frequency (y) [eV Å0.5] 10.483
Energy [eV] -13.421
Magnetic No
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] 0.305
Heat of formation [eV/atom] -0.232
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