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Structure info
Layer group p2_1/m11
Layer group number 15
Structure origin exfoliated02-21
ICSD id of parent bulk structure ICSD 656322
Stability
Energy above convex hull [eV/atom] 0.002
Heat of formation [eV/atom] -0.820
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 0.376
Band gap (HSE06) [eV] 1.030
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.023 0.000 0.000 Yes
2 0.000 6.772 0.000 Yes
3 -0.000 -0.000 36.245 No
Lengths [Å] 5.023 6.772 36.245
Angles [°] 90.000 90.000 89.994

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 Nb4S12
Stoichiometry AB3
Number of atoms 16
Unit cell area [Å2] 34.014
Thickness [Å] 6.232

Nb4S12 (4NbS3-2)
Heat of formation [eV/atom] -0.82
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
Nb7S12 (1Nb7S12-1) -1.17 eV/atom
Nb8S12 (4Nb2S3-1) -1.17 eV/atom
Nb9S12 (3Nb3S4-1) -1.13 eV/atom
Nb7S12 (1Nb7S12-2) -1.10 eV/atom
NbS2 (1NbS2-1) -1.08 eV/atom
Nb4S6 (2Nb2S3-1) -1.05 eV/atom
NbS2 (1NbS2-2) -1.05 eV/atom
Nb8S12 (4Nb2S3-2) -1.05 eV/atom
Nb4S12 (4NbS3-1) -0.82 eV/atom
Nb4S12, (4NbS3-2) -0.82 eV/atom
Nb2S6 (2NbS3-1) -0.80 eV/atom
Nb2S2 (2NbS-1) -0.77 eV/atom
Nb2S2 (2NbS-2) -0.72 eV/atom
S2Nb4 (2SNb2-1) -0.69 eV/atom
NbS2 (1NbS2-3) -0.68 eV/atom
Nb2S2 (2NbS-3) -0.64 eV/atom
Nb2S2 (2NbS-4) -0.57 eV/atom
Nb2S2 (2NbS-5) -0.49 eV/atom
Nb2S2 (2NbS-6) -0.47 eV/atom
S2 (2S-1) 0.45 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
Nb6S8 -1.18 eV/atom
NbS2 -1.08 eV/atom
Nb4S12 -0.81 eV/atom
Nb21S8 -0.61 eV/atom
Nb 0.00 eV/atom
S48 0.00 eV/atom

AB3/4NbS3/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 108.89 11.60 0.15
yy 13.21 146.65 0.30
xy 0.02 -0.01 56.55
Stiffness tensor eigenvalues
Eigenvalue 0 56.55 N/m
Eigenvalue 1 105.19 N/m
Eigenvalue 2 150.35 N/m

DOS BZ

Details
Band gap (HSE06) [eV] 1.030
Direct band gap (HSE06) [eV] 1.267
Valence band maximum wrt. vacuum level (HSE06) [eV] -2.029
Conduction band minimum vs. vacuum (HSE06) [eV] -0.999

VBM
Property (VBM) Value
Min eff. mass 2.43 m0
Max eff. mass 4.65 m0
DOS eff. mass 3.36 m0
Crystal coordinates [0.304, -0.499]
Warping parameter -0.002
Barrier height > 7.1 meV
Distance to barrier > 0.0166 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.24 m0
Max eff. mass 0.58 m0
DOS eff. mass 0.37 m0
Crystal coordinates [0.456, 0.000]
Warping parameter 0.002
Barrier height 41.6 meV
Distance to barrier 0.013 Å-1

ZNbij ux uy uz
Px 2.13 0.01 -0.01
Py 0.01 2.37 -0.07
Pz -0.00 0.01 0.11
ZNbij ux uy uz
Px 2.29 -0.01 -0.00
Py -0.01 1.57 0.11
Pz -0.00 -0.00 0.09
ZSij ux uy uz
Px -1.88 0.00 0.00
Py 0.01 0.10 -0.13
Pz 0.00 -0.00 -0.06
ZSij ux uy uz
Px -1.81 -0.00 -0.00
Py -0.00 -0.91 0.06
Pz 0.00 -0.00 -0.10
ZSij ux uy uz
Px -0.19 -0.03 -0.43
Py -0.33 -0.59 -0.00
Pz -0.24 0.00 -0.01
ZSij ux uy uz
Px -0.18 0.02 -0.15
Py 0.13 -0.98 0.01
Pz -0.18 -0.01 -0.01
ZSij ux uy uz
Px -0.19 0.03 0.44
Py 0.33 -0.57 -0.00
Pz 0.24 0.00 -0.01
ZSij ux uy uz
Px -0.17 -0.01 0.14
Py -0.13 -0.99 0.01
Pz 0.18 -0.01 -0.02
ZNbij ux uy uz
Px 2.13 0.01 -0.01
Py 0.01 2.37 -0.07
Pz -0.00 0.01 0.11
ZNbij ux uy uz
Px 2.29 -0.01 -0.00
Py -0.01 1.57 0.11
Pz -0.00 -0.00 0.09
ZSij ux uy uz
Px -1.88 0.00 0.00
Py 0.01 0.10 -0.13
Pz 0.00 -0.00 -0.06
ZSij ux uy uz
Px -1.81 -0.00 -0.00
Py -0.00 -0.91 0.06
Pz 0.00 -0.00 -0.10
ZSij ux uy uz
Px -0.19 -0.03 -0.43
Py -0.33 -0.59 -0.00
Pz -0.24 0.00 -0.01
ZSij ux uy uz
Px -0.18 0.02 -0.15
Py 0.13 -0.98 0.01
Pz -0.18 -0.01 -0.01
ZSij ux uy uz
Px -0.19 0.03 0.44
Py 0.33 -0.57 -0.00
Pz 0.24 0.00 -0.01
ZSij ux uy uz
Px -0.17 -0.01 0.14
Py -0.13 -0.99 0.01
Pz 0.18 -0.01 -0.02

Atom No. Chemical symbol Charges [|e|]
0 Nb 1.64
1 Nb 1.64
2 Nb 1.63
3 Nb 1.63
4 S -0.90
5 S -0.90
6 S -0.91
7 S -0.90
8 S -0.38
9 S -0.40
10 S -0.38
11 S -0.34
12 S -0.37
13 S -0.34
14 S -0.34
15 S -0.38

AB3/4NbS3/2/rpa-pol-x.png AB3/4NbS3/2/rpa-pol-z.png
AB3/4NbS3/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 7.101
Interband polarizability (y) [Å] 7.816
Interband polarizability (z) [Å] 0.582

AB3/4NbS3/2/ir-pol-x.png AB3/4NbS3/2/ir-pol-z.png
AB3/4NbS3/2/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 1.16
Phonons only (y) 0.56
Phonons only (z) 0.01
Total (phonons + electrons) (x) 8.26
Total (phonons + electrons) (y) 8.37
Total (phonons + electrons) (z) 0.59

Miscellaneous details
Unique ID 4NbS3-2
Number of atoms 16
Number of species 2
Formula Nb4S12
Reduced formula NbS3
Stoichiometry AB3
Unit cell area [Å2] 34.014
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Nb4S12
Old uid Nb4S12-9f0525eaf527
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] 6.232
Structure origin exfoliated02-21
Band gap [eV] 0.376
gap_dir 0.686
gap_dir_nosoc 0.684
Vacuum level [eV] 3.051
Fermi level [eV] -1.638
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.030
Direct band gap (HSE06) [eV] 1.267
Valence band maximum wrt. vacuum level (HSE06) [eV] -2.029
Conduction band minimum vs. vacuum (HSE06) [eV] -0.999
Interband polarizability (x) [Å] 7.101
Interband polarizability (y) [Å] 7.816
Interband polarizability (z) [Å] 0.582
Static polarizability (phonons) (x) [Å] 1.159
Static polarizability (phonons + electrons) (x) [Å] 8.260
Static polarizability (phonons) (y) [Å] 0.558
Static polarizability (phonons + electrons) (y) [Å] 8.375
Static polarizability (phonons) (z) [Å] 0.005
Static polarizability (phonons + electrons) (z) [Å] 0.587
Energy [eV] -103.369
ICSD id of parent bulk structure ICSD 656322
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] 0.002
Heat of formation [eV/atom] -0.820