Structure info
Layer group p1
Layer group number 1
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.053
Heat of formation [eV/atom] -0.425
Dynamically stable Unknown
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 -6.127 -3.538 0.000 Yes
2 -0.006 7.085 0.000 Yes
3 -0.000 0.000 32.071 No
Lengths [Å] 7.075 7.085 32.071
Angles [°] 90.000 90.000 119.953

Symmetries
2D Bravais type Oblique (mp)
Layer group number 1
Layer group p1
Space group number (bulk in AA-stacking) 1
Space group (bulk in AA-stacking) P1
Point group 1
Inversion symmetry No
Structure data
Formula Se12In15
Stoichiometry A4B5
Number of atoms 27
Unit cell area [Å2] 43.432
Thickness [Å] 16.855

Se12In15 (3Se4In5-1)
Heat of formation [eV/atom] -0.42
Energy above convex hull [eV/atom] 0.05
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

Cij (N/m) xx yy xy
xx 72.88 19.56 -4.52
yy 20.04 73.55 8.31
xy 0.34 6.26 43.29
Stiffness tensor eigenvalues
Eigenvalue 0 40.19 N/m
Eigenvalue 1 56.25 N/m
Eigenvalue 2 93.28 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.180
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 In 0.69
1 In 0.64
2 Se -0.68
3 Se -0.77
4 In 0.68
5 In 0.65
6 Se -0.68
7 Se -0.73
8 In 0.67
9 In 0.65
10 Se -0.68
11 Se -0.76
12 In 0.69
13 In 0.63
14 Se -0.68
15 Se -0.77
16 In 0.69
17 In 0.64
18 Se -0.68
19 Se -0.74
20 In 0.68
21 In 0.66
22 Se -0.68
23 Se -0.77
24 In 0.20
25 In 0.23
26 In 0.23

Miscellaneous details
Unique ID 3Se4In5-1
Number of atoms 27
Number of species 2
Formula Se12In15
Reduced formula Se4In5
Stoichiometry A4B5
Unit cell area [Å2] 43.432
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A4B5/Se4In5/Se12In15-367e56858129
Old uid Se12In15-31fed937354b
Space group (bulk in AA-stacking) P1
Space group number (bulk in AA-stacking) 1
Point group 1
Inversion symmetry No
Layer group number 1
Layer group p1
2D Bravais type Oblique (mp)
Miscellaneous details
Thickness [Å] 16.855
Structure origin Americo23_ic
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 5.748
Fermi level wrt. vacuum (PBE) [eV] -4.180
Dynamically stable Unknown
Energy [eV] -94.713
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] 0.053
Heat of formation [eV/atom] -0.425
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web