Structure info
Layer group p-3m1
Layer group number 72
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.245
Heat of formation [eV/atom] -0.293
Dynamically stable Unknown
Basic properties
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.828 0.001 0.000 Yes
2 -2.413 4.233 0.000 Yes
3 -0.000 -0.000 18.856 No
Lengths [Å] 4.828 4.872 18.856
Angles [°] 90.000 90.000 119.683

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula In2Se2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 20.439
Thickness [Å] 3.220

In2Se2 (2InSe-5)
Heat of formation [eV/atom] -0.29
Energy above convex hull [eV/atom] 0.24
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

Miscellaneous details
Unique ID 2InSe-5
Number of atoms 4
Number of species 2
Formula In2Se2
Reduced formula InSe
Stoichiometry AB
Unit cell area [Å2] 20.439
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/InSe/In2Se2-3c4e820bad55
Old uid In2Se2-9c6ee6426e1f
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Miscellaneous details
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.220
Structure origin Lyngby22_LDP
Dynamically stable Unknown
Energy [eV] -13.663
Energy above convex hull [eV/atom] 0.245
Heat of formation [eV/atom] -0.293
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web