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Structure info
Layer group p2_1/m11
Layer group number 15
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.844
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 0.160
Band gap (HSE06) [eV] 0.823
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.404 0.000 0.000 Yes
2 0.000 11.456 0.000 Yes
3 -0.000 -0.000 36.862 No
Lengths [Å] 3.404 11.456 36.862
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 15
Layer group p2_1/m11
Space group number (bulk in AA-stacking) 11
Space group (bulk in AA-stacking) P2_1/m
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Ta4S12
Stoichiometry AB3
Number of atoms 16
Unit cell area [Å2] 39.000
Thickness [Å] 6.603

Ta4S12 (4TaS3-1)
Heat of formation [eV/atom] -0.84
Energy above convex hull [eV/atom] 0.00
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

AB3/4TaS3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 142.38 23.82 -0.00
yy 22.36 126.78 -0.00
xy -0.00 0.00 83.59
Stiffness tensor eigenvalues
Eigenvalue 0 83.59 N/m
Eigenvalue 1 110.22 N/m
Eigenvalue 2 158.94 N/m

DOS BZ

Details
Band gap (HSE06) [eV] 0.823
Direct band gap (HSE06) [eV] 0.884
Valence band maximum wrt. vacuum level (HSE06) [eV] -3.490
Conduction band minimum vs. vacuum (HSE06) [eV] -2.667

VBM
Property (VBM) Value
Min eff. mass 0.17 m0
Max eff. mass 2.11 m0
DOS eff. mass 0.61 m0
Crystal coordinates [0.000, 0.000]
Warping parameter -0.002
Barrier height > 20.6 meV
Distance to barrier > 0.0184 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.44 m0
Max eff. mass 0.64 m0
DOS eff. mass 0.52 m0
Crystal coordinates [0.000, 0.500]
Warping parameter 0.003
Barrier height > 78.3 meV
Distance to barrier > 0.0184 Å-1

ZTaij ux uy uz
Px 7.37 -0.00 0.00
Py -0.00 2.98 0.24
Pz -0.00 -0.01 0.22
ZSij ux uy uz
Px -2.71 -0.00 0.00
Py 0.00 -2.66 0.03
Pz 0.00 0.03 -0.04
ZSij ux uy uz
Px -2.48 -0.00 0.00
Py 0.00 -2.42 0.03
Pz -0.00 0.18 -0.18
ZSij ux uy uz
Px -1.59 -0.00 -0.00
Py -0.00 3.51 -2.43
Pz -0.00 -0.26 0.04
ZTaij ux uy uz
Px 7.37 0.00 0.00
Py -0.00 2.98 0.24
Pz 0.00 -0.01 0.22
ZSij ux uy uz
Px -2.71 -0.00 0.00
Py -0.00 -2.66 0.03
Pz 0.00 0.03 -0.04
ZSij ux uy uz
Px -2.48 0.00 -0.00
Py 0.00 -2.42 0.03
Pz 0.00 0.18 -0.18
ZSij ux uy uz
Px -1.59 0.00 -0.00
Py 0.00 3.51 -2.43
Pz 0.00 -0.26 0.04
ZTaij ux uy uz
Px 6.14 -0.00 -0.00
Py 0.00 1.32 2.01
Pz 0.00 0.03 0.31
ZSij ux uy uz
Px -3.47 -0.00 -0.00
Py -0.00 -1.04 -1.29
Pz -0.00 -0.04 -0.08
ZSij ux uy uz
Px -1.54 -0.00 -0.00
Py -0.00 -1.02 1.60
Pz -0.00 0.08 -0.16
ZSij ux uy uz
Px -1.73 0.00 -0.00
Py 0.00 -0.66 -0.19
Pz 0.00 -0.01 -0.11
ZTaij ux uy uz
Px 6.14 0.00 0.00
Py 0.00 1.32 2.01
Pz 0.00 0.03 0.31
ZSij ux uy uz
Px -3.47 -0.00 0.00
Py -0.00 -1.04 -1.29
Pz 0.00 -0.04 -0.08
ZSij ux uy uz
Px -1.54 -0.00 0.00
Py -0.00 -1.02 1.60
Pz -0.00 0.08 -0.16
ZSij ux uy uz
Px -1.73 -0.00 -0.00
Py -0.00 -0.66 -0.19
Pz -0.00 -0.01 -0.11

Miscellaneous details
Unique ID 4TaS3-1
Number of atoms 16
Number of species 2
Formula Ta4S12
Reduced formula TaS3
Stoichiometry AB3
Unit cell area [Å2] 39.000
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/TaS3/Ta4S12-86534fd17658
Old uid Ta4S12-acc8cbf1a819
Space group (bulk in AA-stacking) P2_1/m
Space group number (bulk in AA-stacking) 11
Point group 2/m
Inversion symmetry Yes
Layer group number 15
Layer group p2_1/m11
2D Bravais type Rectangular (op)
Thickness [Å] 6.603
Structure origin Lyngby22_LDP
Band gap [eV] 0.160
Miscellaneous details
gap_dir 0.222
gap_dir_nosoc 0.273
Vacuum level [eV] 2.691
Fermi level [eV] -2.976
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 0.823
Direct band gap (HSE06) [eV] 0.884
Valence band maximum wrt. vacuum level (HSE06) [eV] -3.490
Conduction band minimum vs. vacuum (HSE06) [eV] -2.667
Energy [eV] -101.702
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] -0.844