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 |
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) | |
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Heat of formation [eV/atom] | -1.13 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
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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 |
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 |
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 |