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Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
COD id of parent bulk structure COD 1538041
ICSD id of parent bulk structure ICSD 52117
Mono/few-layer report(s) 10.1021/acs.chemmater.6b02334
Stability
Energy above convex hull [eV/atom] 0.020
Heat of formation [eV/atom] -1.067
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 3.381 0.000 0.000 Yes
2 -1.691 2.928 0.000 Yes
3 0.000 0.000 18.059 No
Lengths [Å] 3.381 3.381 18.059
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
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 TaS2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 9.903
Thickness [Å] 3.067

TaS2 (1TaS2-2)
Heat of formation [eV/atom] -1.07
Energy above convex hull [eV/atom] 0.02
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

AB2/1TaS2/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 92.76 23.23 0.00
yy 22.76 92.76 0.01
xy 0.00 0.00 69.99
Stiffness tensor eigenvalues
Eigenvalue 0 69.76 N/m
Eigenvalue 1 69.99 N/m
Eigenvalue 2 115.75 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.083
DOS BZ

AB2/1TaS2/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ta 1.85
1 S -0.93
2 S -0.93

AB2/1TaS2/2/rpa-pol-x.png AB2/1TaS2/2/rpa-pol-z.png
AB2/1TaS2/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 5.592
Interband polarizability (y) [Å] 5.592
Interband polarizability (z) [Å] 0.358
Plasma frequency (x) [eV Å0.5] 8.785
Plasma frequency (y) [eV Å0.5] 8.785

AB2/1TaS2/2/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 216. 2
Mode 3 262.8 2
Mode 4 367.2 1
Mode 5 371.2 1

Miscellaneous details
Unique ID 1TaS2-2
Number of atoms 3
Number of species 2
Formula TaS2
Reduced formula TaS2
Stoichiometry AB2
Unit cell area [Å2] 9.903
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/TaS2/TaS2-593facf20319
Old uid TaS2-593facf20319
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.067
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
Miscellaneous details
gap_dir_nosoc 0.000
Vacuum level [eV] 4.196
Fermi level wrt. vacuum (PBE) [eV] -5.083
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 5.592
Interband polarizability (y) [Å] 5.592
Interband polarizability (z) [Å] 0.358
Plasma frequency (x) [eV Å0.5] 8.785
Plasma frequency (y) [eV Å0.5] 8.785
Energy [eV] -21.175
ICSD id of parent bulk structure ICSD 52117
COD id of parent bulk structure COD 1538041
Mono/few-layer report(s) 10.1021/acs.chemmater.6b02334
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] 0.020
Heat of formation [eV/atom] -1.067