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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] 0.073
Heat of formation [eV/atom] -0.771
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 0.207
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.998 0.000 0.000 Yes
2 0.000 6.769 0.000 Yes
3 -0.000 0.000 36.245 No
Lengths [Å] 4.998 6.769 36.245
Angles [°] 90.000 90.000 89.997

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] 33.829
Thickness [Å] 6.237

Ta4S12 (4TaS3-2)
Heat of formation [eV/atom] -0.77
Energy above convex hull [eV/atom] 0.07
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

AB3/4TaS3/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ 1.51 3.43 0.01
X 0.29 3.79 -0.04
S -0.05 -1.60 0.00
Y 0.55 -2.20 -0.01
kVBM -0.10 -2.42 -0.03
xx yy xy
Band gap [eV] 3.53 2.44 0.04
DCB [eV] xx yy xy
Γ -1.95 -1.44 0.00
X 4.03 0.05 -0.04
S 4.91 0.55 -0.01
Y -0.85 1.08 -0.00
kCBM 3.43 0.01 0.01

Cij (N/m) xx yy xy
xx 115.10 10.60 0.04
yy 11.79 151.08 -0.01
xy 0.00 -0.02 66.15
Stiffness tensor eigenvalues
Eigenvalue 0 66.15 N/m
Eigenvalue 1 111.91 N/m
Eigenvalue 2 154.27 N/m

DOS BZ

VBM
Property (VBM) Value
Min eff. mass 1.97 m0
Max eff. mass 2.81 m0
DOS eff. mass 2.35 m0
Crystal coordinates [0.324, -0.499]
Warping parameter -0.004
Barrier height > 11.3 meV
Distance to barrier > 0.0167 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.18 m0
Max eff. mass 0.61 m0
DOS eff. mass 0.33 m0
Crystal coordinates [0.457, 0.000]
Warping parameter 0.001
Barrier height 43.5 meV
Distance to barrier 0.0154 Å-1

ZTaij ux uy uz
Px 2.48 0.00 -0.01
Py 0.01 2.90 0.02
Pz -0.00 0.09 0.07
ZTaij ux uy uz
Px 2.74 -0.01 -0.01
Py -0.01 1.50 -0.19
Pz -0.00 -0.08 0.07
ZSij ux uy uz
Px -2.07 0.00 0.00
Py 0.01 -0.15 -0.07
Pz 0.00 0.00 -0.03
ZSij ux uy uz
Px -1.81 -0.00 -0.00
Py -0.00 -0.90 0.09
Pz 0.00 -0.00 -0.09
ZSij ux uy uz
Px -0.42 -0.06 -0.63
Py -0.94 -0.63 0.11
Pz -0.33 0.00 -0.01
ZSij ux uy uz
Px -0.28 0.02 -0.15
Py 0.54 -1.04 -0.03
Pz -0.22 -0.00 -0.00
ZSij ux uy uz
Px -0.37 0.06 0.64
Py 0.95 -0.62 0.11
Pz 0.33 0.00 -0.01
ZSij ux uy uz
Px -0.27 -0.02 0.15
Py -0.54 -1.06 -0.03
Pz 0.22 -0.00 -0.01
ZTaij ux uy uz
Px 2.48 0.00 -0.01
Py 0.01 2.90 0.02
Pz -0.00 0.09 0.07
ZTaij ux uy uz
Px 2.74 -0.01 -0.01
Py -0.01 1.50 -0.19
Pz -0.00 -0.08 0.07
ZSij ux uy uz
Px -2.07 0.00 0.00
Py 0.01 -0.15 -0.07
Pz 0.00 0.00 -0.03
ZSij ux uy uz
Px -1.81 -0.00 -0.00
Py -0.00 -0.90 0.09
Pz 0.00 -0.00 -0.09
ZSij ux uy uz
Px -0.42 -0.06 -0.63
Py -0.94 -0.63 0.11
Pz -0.33 0.00 -0.01
ZSij ux uy uz
Px -0.28 0.02 -0.15
Py 0.54 -1.04 -0.03
Pz -0.22 -0.00 -0.00
ZSij ux uy uz
Px -0.37 0.06 0.64
Py 0.95 -0.62 0.11
Pz 0.33 0.00 -0.01
ZSij ux uy uz
Px -0.27 -0.02 0.15
Py -0.54 -1.06 -0.03
Pz 0.22 -0.00 -0.01

Miscellaneous details
Unique ID 4TaS3-2
Number of atoms 16
Number of species 2
Formula Ta4S12
Reduced formula TaS3
Stoichiometry AB3
Unit cell area [Å2] 33.829
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/TaS3/Ta4S12-37dd7efbe023
Old uid Ta4S12-0ea3fdaac8ff
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] 6.237
Miscellaneous details
Structure origin Lyngby22_LDP
Band gap [eV] 0.207
gap_dir 0.422
gap_dir_nosoc 0.404
Vacuum level [eV] 3.119
Fermi level [eV] -1.493
minhessianeig -0.000
Dynamically stable Yes
Energy [eV] -100.532
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] 0.073
Heat of formation [eV/atom] -0.771