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Nb4Ga(TeS)4

Alexandria ALEX

Alex-ID: agm021124746 · Space group: F-43m (#216)

Basic Information

Formula
Nb4Ga(TeS)4
Alex-ID
agm021124746
Elements
4
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
333.70
ų
Cell a
7.7856
Å
Cell b
7.7856
Å
Cell c
7.7856
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Ga(TeS)4
Nb
4.00 · 30.8%
Ga
1.00 · 7.7%
Te
4.00 · 30.8%
S
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.9629
eV/atom
Corrected total energy
-84.9019
eV
Raw total energy
-82.2481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2496
Total magnetisation
1.0906
μB

Additional Information

Prototype ID

AB4C4D4_5_spg216

Decomposition

NbTe2 Nb3S4 GaTe Nb3S5

Computed at

2024-12-30 03:38:27

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: agm021124746).

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 agm021124746
data_agm021124746
_cell_length_a     7.78559
_cell_length_b     7.78559
_cell_length_c     7.78559
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       333.70322
_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 0.65340 0.65340 0.03980 1.00000
  Nb2 Nb 0.65340 0.65340 0.65340 1.00000
  Nb3 Nb 0.03980 0.65340 0.65340 1.00000
  Nb4 Nb 0.65340 0.03980 0.65340 1.00000
  Ga1 Ga 0.25000 0.25000 0.25000 1.00000
  Te1 Te 0.38649 0.38649 0.84054 1.00000
  Te2 Te 0.38649 0.38649 0.38649 1.00000
  Te3 Te 0.84054 0.38649 0.38649 1.00000
  Te4 Te 0.38649 0.84054 0.38649 1.00000
  S1 S 0.87198 0.87198 0.38405 1.00000
  S2 S 0.87198 0.87198 0.87198 1.00000
  S3 S 0.38405 0.87198 0.87198 1.00000
  S4 S 0.87198 0.38405 0.87198 1.00000
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