Structure info
Layer group ?
Layer group number -1
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.126
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 5.029 -2.904 0.000 Yes
2 5.029 2.903 0.000 Yes
3 -0.000 0.000 24.067 No
Lengths [Å] 5.807 5.807 24.067
Angles [°] 90.000 90.000 60.003

Symmetries
Layer group number -1
Layer group ?
Space group number (bulk in AA-stacking) 157
Space group (bulk in AA-stacking) P31m
Point group 3m
Inversion symmetry No
Structure data
Formula Ta7S12
Stoichiometry A7B12
Number of atoms 19
Unit cell area [Å2] 29.202
Thickness [Å] 9.112

Ta7S12 (1Ta7S12-1)
Heat of formation [eV/atom] -1.13
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
Ta7S12, (1Ta7S12-1) -1.13 eV/atom
Ta8S12 (4Ta2S3-1) -1.09 eV/atom
TaS2 (1TaS2-1) -1.09 eV/atom
TaS2 (1TaS2-2) -1.07 eV/atom
Ta7S12 (1Ta7S12-2) -1.05 eV/atom
Ta9S12 (3Ta3S4-1) -1.01 eV/atom
Ta4S6 (2Ta2S3-1) -1.00 eV/atom
Ta8S12 (4Ta2S3-2) -0.99 eV/atom
Ta9S12 (3Ta3S4-2) -0.91 eV/atom
Ta4S12 (4TaS3-1) -0.84 eV/atom
Ta2S6 (2TaS3-1) -0.80 eV/atom
Ta4S12 (4TaS3-2) -0.77 eV/atom
TaS2 (1TaS2-3) -0.64 eV/atom
S2Ta4 (2STa2-1) -0.62 eV/atom
S2Ta2 (2STa-1) -0.51 eV/atom
S2Ta2 (2STa-2) -0.46 eV/atom
S2Ta2 (2STa-3) -0.45 eV/atom
S2Ta2 (2STa-4) -0.41 eV/atom
S2Ta2 (2STa-5) -0.40 eV/atom
S2Ta2 (2STa-6) -0.39 eV/atom
S2 (2S-1) 0.45 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
S2Ta -1.09 eV/atom
S18Ta6 -0.84 eV/atom
S8Ta12 -0.81 eV/atom
S48 0.00 eV/atom
Ta 0.00 eV/atom

Cij (N/m) xx yy xy
xx 237.19 51.94 0.00
yy 52.22 236.97 0.02
xy 0.01 0.03 184.82
Stiffness tensor eigenvalues
Eigenvalue 0 184.82 N/m
Eigenvalue 1 185.00 N/m
Eigenvalue 2 289.16 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.722
DOS BZ

A7B12/1Ta7S12/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ta 1.57
1 S -1.07
2 S -0.83
3 Ta 1.61
4 S -0.86
5 S -1.04
6 Ta 1.60
7 S -1.07
8 S -0.84
9 Ta 1.60
10 S -0.85
11 S -1.03
12 Ta 1.60
13 S -1.07
14 S -0.83
15 Ta 1.60
16 S -0.85
17 S -1.03
18 Ta 1.81

Miscellaneous details
Unique ID 1Ta7S12-1
Number of atoms 19
Number of species 2
Formula Ta7S12
Reduced formula Ta7S12
Stoichiometry A7B12
Unit cell area [Å2] 29.202
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A7B12/Ta7S12/Ta7S12-1d92a815c21b
Old uid Ta7S12-d88f7bf78937
Space group (bulk in AA-stacking) P31m
Space group number (bulk in AA-stacking) 157
Point group 3m
Inversion symmetry No
Layer group ?
Layer group number -1
Thickness [Å] 9.112
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] 7.095
Fermi level wrt. vacuum (PBE) [eV] -5.722
Dynamically stable Unknown
Energy [eV] -139.050
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] 0.000
Heat of formation [eV/atom] -1.126