Structure info
Layer group ?
Layer group number -1
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.042
Heat of formation [eV/atom] -1.006
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 4.928 -2.845 0.000 Yes
2 4.928 2.845 0.000 Yes
3 -0.000 -0.000 24.821 No
Lengths [Å] 5.690 5.691 24.821
Angles [°] 90.000 90.000 60.001

Symmetries
Layer group number -1
Layer group ?
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Ta9S12
Stoichiometry A3B4
Number of atoms 21
Unit cell area [Å2] 28.044
Thickness [Å] 9.832

Ta9S12 (3Ta3S4-1)
Heat of formation [eV/atom] -1.01
Energy above convex hull [eV/atom] 0.04
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 276.77 75.36 0.47
yy 74.76 276.09 0.52
xy -0.02 -0.02 199.14
Stiffness tensor eigenvalues
Eigenvalue 0 199.14 N/m
Eigenvalue 1 201.37 N/m
Eigenvalue 2 351.49 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.361
DOS BZ

A3B4/3Ta3S4/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ta 1.43
1 S -1.29
2 S -0.82
3 Ta 1.43
4 S -1.29
5 S -0.82
6 Ta 1.47
7 S -1.29
8 S -0.82
9 Ta 1.47
10 S -1.29
11 S -0.82
12 Ta 1.47
13 S -1.29
14 S -0.82
15 Ta 1.47
16 S -1.29
17 S -0.82
18 Ta 1.29
19 Ta 1.31
20 Ta 1.31

Miscellaneous details
Unique ID 3Ta3S4-1
Number of atoms 21
Number of species 2
Formula Ta9S12
Reduced formula Ta3S4
Stoichiometry A3B4
Unit cell area [Å2] 28.044
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A3B4/Ta3S4/Ta9S12-0f142d6d1369
Old uid Ta9S12-3f805ae28bcd
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group ?
Layer group number -1
Thickness [Å] 9.832
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] 8.130
Fermi level wrt. vacuum (PBE) [eV] -5.361
Dynamically stable Unknown
Energy [eV] -158.408
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] 0.042
Heat of formation [eV/atom] -1.006