Structure info
Layer group cm11
Layer group number 13
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.309
Heat of formation [eV/atom] 0.042
Dynamically stable Unknown
Basic properties
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.626 -0.000 0.000 Yes
2 -1.813 6.322 0.000 Yes
3 0.000 -0.000 34.182 No
Lengths [Å] 3.626 6.577 34.182
Angles [°] 90.000 90.000 106.001

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 13
Layer group cm11
Space group number (bulk in AA-stacking) 8
Space group (bulk in AA-stacking) Cm
Point group m
Inversion symmetry No
Structure data
Formula InSe4
Stoichiometry AB4
Number of atoms 5
Unit cell area [Å2] 22.921
Thickness [Å] 4.361

InSe4 (1InSe4-1)
Heat of formation [eV/atom] 0.04
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

Miscellaneous details
Unique ID 1InSe4-1
Number of atoms 5
Number of species 2
Formula InSe4
Reduced formula InSe4
Stoichiometry AB4
Unit cell area [Å2] 22.921
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB4/InSe4/InSe4-93279819d76a
Old uid InSe4-bebc56a76dd1
Space group (bulk in AA-stacking) Cm
Space group number (bulk in AA-stacking) 8
Miscellaneous details
Point group m
Inversion symmetry No
Layer group number 13
Layer group cm11
2D Bravais type Centered rectangular (oc)
Thickness [Å] 4.361
Structure origin Lyngby22_LDP
Dynamically stable Unknown
Energy [eV] -16.485
Energy above convex hull [eV/atom] 0.309
Heat of formation [eV/atom] 0.042
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web