Structure info | |
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Layer group | ? |
Layer group number | -1 |
Structure origin | Americo23_ic |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.102 |
Heat of formation [eV/atom] | -0.986 |
Dynamically stable | Unknown |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
Layer group number | -1 |
Layer group | ? |
Space group number (bulk in AA-stacking) | 12 |
Space group (bulk in AA-stacking) | C2/m |
Point group | 2/m |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | Ta8S12 |
Stoichiometry | A2B3 |
Number of atoms | 20 |
Unit cell area [Å2] | 28.534 |
Thickness [Å] | 9.700 |
Ta8S12 (4Ta2S3-2) | |
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Heat of formation [eV/atom] | -0.99 |
Energy above convex hull [eV/atom] | 0.10 |
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 | 152.72 | -6.49 | 2.24 |
yy | -6.57 | 152.16 | -3.80 |
xy | 2.11 | -2.12 | 152.40 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 145.89 N/m |
Eigenvalue 1 | 150.85 N/m |
Eigenvalue 2 | 160.54 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.380 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Ta | 1.59 |
1 | S | -1.19 |
2 | S | -0.89 |
3 | Ta | 1.59 |
4 | S | -0.89 |
5 | S | -1.19 |
6 | Ta | 1.59 |
7 | S | -1.22 |
8 | S | -0.88 |
9 | Ta | 1.59 |
10 | S | -0.88 |
11 | S | -1.22 |
12 | Ta | 1.60 |
13 | S | -1.19 |
14 | S | -0.89 |
15 | Ta | 1.60 |
16 | S | -0.89 |
17 | S | -1.19 |
18 | Ta | 1.49 |
19 | Ta | 1.49 |
Miscellaneous details | |
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Unique ID | 4Ta2S3-2 |
Number of atoms | 20 |
Number of species | 2 |
Formula | Ta8S12 |
Reduced formula | Ta2S3 |
Stoichiometry | A2B3 |
Unit cell area [Å2] | 28.534 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A2B3/Ta2S3/Ta8S12-ee6aaa6f817e |
Old uid | Ta8S12-c990a62f5103 |
Space group (bulk in AA-stacking) | C2/m |
Space group number (bulk in AA-stacking) | 12 |
Point group | 2/m |
Inversion symmetry | Yes |
Layer group | ? |
Layer group number | -1 |
Thickness [Å] | 9.700 |
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] | 7.445 |
Fermi level wrt. vacuum (PBE) [eV] | -5.380 |
Dynamically stable | Unknown |
Energy [eV] | -147.199 |
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] | 0.102 |
Heat of formation [eV/atom] | -0.986 |