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Nb3Tl(VS4)2

Alexandria ALEX

Alex-ID: agm011663126 · Space group: C2/m (#12)

Basic Information

Formula
Nb3Tl(VS4)2
Alex-ID
agm011663126
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.73
ų
Cell a
9.0020
Å
Cell b
9.0020
Å
Cell c
9.0015
Å
α angle
74.52
°
β angle
74.52
°
γ angle
21.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Tl(VS4)2
Nb
3.00 · 21.4%
Tl
1.00 · 7.1%
V
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-1.3428
eV/atom
Corrected total energy
-102.6309
eV
Raw total energy
-97.3232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
8.3050
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

V2S3 Tl2S Nb3VS6

Computed at

2024-04-24 12:42:35.770199

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011663126).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011663126
data_agm011663126
_cell_length_a     9.00202
_cell_length_b     9.00202
_cell_length_c     9.00146
_cell_angle_alpha  74.52277
_cell_angle_beta   74.52277
_cell_angle_gamma  21.18740
_cell_volume       253.73455
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nb1 Nb 0.17164 0.17164 0.50352 1.00000
  Nb2 Nb 0.82836 0.82836 0.49648 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  V1 V 0.21197 0.21197 0.13051 1.00000
  V2 V 0.78803 0.78803 0.86949 1.00000
  S1 S 0.08370 0.08370 0.32309 1.00000
  S2 S 0.34225 0.34225 0.99178 1.00000
  S3 S 0.25085 0.25085 0.69374 1.00000
  S4 S 0.41484 0.41484 0.31934 1.00000
  S5 S 0.58516 0.58516 0.68066 1.00000
  S6 S 0.91630 0.91630 0.67691 1.00000
  S7 S 0.74915 0.74915 0.30626 1.00000
  S8 S 0.65775 0.65775 0.00822 1.00000
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