Structure info
Layer group ?
Layer group number -1
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.052
Heat of formation [eV/atom] -0.444
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 -6.182 -3.570 0.000 Yes
2 0.002 7.137 0.000 Yes
3 0.000 -0.000 30.834 No
Lengths [Å] 7.139 7.137 30.834
Angles [°] 90.000 90.000 120.022

Symmetries
Layer group number -1
Layer group ?
Space group number (bulk in AA-stacking) 162
Space group (bulk in AA-stacking) P-31m
Point group -3m
Inversion symmetry Yes
Structure data
Formula In14Se12
Stoichiometry A6B7
Number of atoms 26
Unit cell area [Å2] 44.120
Thickness [Å] 15.848

Se12In14 (2Se6In7-1)
Heat of formation [eV/atom] -0.44
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 71.16 17.84 0.03
yy 18.40 71.40 -0.07
xy 0.08 -0.08 54.56
Stiffness tensor eigenvalues
Eigenvalue 0 53.16 N/m
Eigenvalue 1 54.56 N/m
Eigenvalue 2 89.40 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.274
DOS BZ

A6B7/2Se6In7/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 In 0.69
1 In 0.64
2 Se -0.68
3 Se -0.78
4 In 0.69
5 In 0.64
6 Se -0.68
7 Se -0.78
8 In 0.69
9 In 0.64
10 Se -0.68
11 Se -0.78
12 In 0.69
13 In 0.64
14 Se -0.68
15 Se -0.78
16 In 0.64
17 In 0.61
18 Se -0.68
19 Se -0.78
20 In 0.64
21 In 0.61
22 Se -0.68
23 Se -0.78
24 In 0.49
25 In 0.49

Miscellaneous details
Unique ID 2Se6In7-1
Number of atoms 26
Number of species 2
Formula In14Se12
Reduced formula In7Se6
Stoichiometry A6B7
Unit cell area [Å2] 44.120
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A6B7/Se6In7/Se12In14-2ee8d87279af
Old uid Se12In14-29309f696748
Space group (bulk in AA-stacking) P-31m
Space group number (bulk in AA-stacking) 162
Point group -3m
Inversion symmetry Yes
Layer group ?
Layer group number -1
Thickness [Å] 15.848
Miscellaneous details
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] 5.706
Fermi level wrt. vacuum (PBE) [eV] -4.274
Dynamically stable Unknown
Energy [eV] -92.028
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] 0.052
Heat of formation [eV/atom] -0.444
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web