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Structure info
Layer group pmmn
Layer group number 46
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.044
Heat of formation [eV/atom] -0.800
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.982 -0.000 0.000 Yes
2 -0.000 3.364 0.000 Yes
3 0.000 0.000 20.873 No
Lengths [Å] 4.982 3.364 20.873
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 46
Layer group pmmn
Space group number (bulk in AA-stacking) 59
Space group (bulk in AA-stacking) Pmmn
Point group mmm
Inversion symmetry Yes
Structure data
Formula Ta2S6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 16.760
Thickness [Å] 5.748

Ta2S6 (2TaS3-1)
Heat of formation [eV/atom] -0.80
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

AB3/2TaS3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 181.34 23.96 0.00
yy 23.13 177.84 0.00
xy 0.00 0.00 81.33
Stiffness tensor eigenvalues
Eigenvalue 0 81.33 N/m
Eigenvalue 1 155.98 N/m
Eigenvalue 2 203.20 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.925
DOS BZ

AB3/2TaS3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ta 1.97
1 Ta 1.97
2 S -0.89
3 S -0.89
4 S -0.54
5 S -0.53
6 S -0.53
7 S -0.54

AB3/2TaS3/1/rpa-pol-x.png AB3/2TaS3/1/rpa-pol-z.png
AB3/2TaS3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 47.427
Interband polarizability (y) [Å] 9.623
Interband polarizability (z) [Å] 0.573
Plasma frequency (x) [eV Å0.5] 5.869
Plasma frequency (y) [eV Å0.5] 16.591

AB3/2TaS3/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0.2 3
Mode 2 59.3 1
Mode 3 84.9 1
Mode 4 119.1 1
Mode 5 162. 1
Mode 6 165.8 1
Mode 7 194.8 1
Mode 8 205.9 1
Mode 9 234.1 1
Mode 10 247.8 1
Mode 11 255.5 1
Mode 12 262.9 1
Mode 13 277. 2
Mode 14 294.4 1
Mode 15 321.8 1
Mode 16 328.1 1
Mode 17 347.1 1
Mode 18 354.7 1
Mode 19 363.3 1
Mode 20 398.2 2

Miscellaneous details
Unique ID 2TaS3-1
Number of atoms 8
Number of species 2
Formula Ta2S6
Reduced formula TaS3
Stoichiometry AB3
Unit cell area [Å2] 16.760
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/TaS3/Ta2S6-988c4557d087
Old uid Ta2S6-988c4557d087
Space group (bulk in AA-stacking) Pmmn
Space group number (bulk in AA-stacking) 59
Point group mmm
Inversion symmetry Yes
Layer group number 46
Layer group pmmn
2D Bravais type Rectangular (op)
Thickness [Å] 5.748
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 5.575
Fermi level wrt. vacuum (PBE) [eV] -4.925
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 47.427
Interband polarizability (y) [Å] 9.623
Interband polarizability (z) [Å] 0.573
Plasma frequency (x) [eV Å0.5] 5.869
Plasma frequency (y) [eV Å0.5] 16.591
Energy [eV] -50.501
Magnetic No
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] 0.044
Heat of formation [eV/atom] -0.800