Structure info
Layer group p4/nmm
Layer group number 64
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.151
Heat of formation [eV/atom] -0.386
Dynamically stable Unknown
Basic properties
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.079 -0.000 0.000 Yes
2 0.000 4.080 0.000 Yes
3 -0.000 -0.000 32.746 No
Lengths [Å] 4.079 4.080 32.746
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 64
Layer group p4/nmm
Space group number (bulk in AA-stacking) 129
Space group (bulk in AA-stacking) P4/nmm
Point group 4/mmm
Inversion symmetry Yes
Structure data
Formula In2Se2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 16.640
Thickness [Å] 3.186

In2Se2 (2InSe-4)
Heat of formation [eV/atom] -0.39
Energy above convex hull [eV/atom] 0.15
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-4
Number of atoms 4
Number of species 2
Formula In2Se2
Reduced formula InSe
Stoichiometry AB
Unit cell area [Å2] 16.640
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/InSe/In2Se2-c1e779f94ee4
Old uid In2Se2-21eba7beadff
Space group (bulk in AA-stacking) P4/nmm
Space group number (bulk in AA-stacking) 129
Miscellaneous details
Point group 4/mmm
Inversion symmetry Yes
Layer group number 64
Layer group p4/nmm
2D Bravais type Square (tp)
Thickness [Å] 3.186
Structure origin Lyngby22_LDP
Dynamically stable Unknown
Energy [eV] -14.037
Energy above convex hull [eV/atom] 0.151
Heat of formation [eV/atom] -0.386
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