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Nb3(Te2S)2

Alexandria ALEX

Alex-ID: agm005653170 · Space group: P-6m2 (#187)

Basic Information

Formula
Nb3(Te2S)2
Alex-ID
agm005653170
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
285.48
ų
Cell a
3.5374
Å
Cell b
3.5374
Å
Cell c
26.3439
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3(Te2S)2
Nb
3.00 · 33.3%
Te
4.00 · 44.4%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.7424
eV/atom
Corrected total energy
-57.7126
eV
Raw total energy
-56.3857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.7115
Total magnetisation
0.4378
μB

Additional Information

Prototype ID

A2B3C4_544_spg156

Decomposition

NbTe2 Nb3S5 NbTe4

Computed at

2023-06-29 00:46:54.580751

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: agm005653170).

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 agm005653170
data_agm005653170
_cell_length_a     3.53741
_cell_length_b     3.53741
_cell_length_c     26.34388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       285.48420
_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 0.00000 0.00000 0.26083 1.00000
  Nb2 Nb 1.00000 1.00000 0.73917 1.00000
  Nb3 Nb 0.66667 0.33333 0.00000 1.00000
  Te1 Te 0.66667 0.33333 0.33404 1.00000
  Te2 Te 0.66667 0.33333 0.81205 1.00000
  Te3 Te 0.66667 0.33333 0.18795 1.00000
  Te4 Te 0.66667 0.33333 0.66596 1.00000
  S1 S 0.00000 0.00000 0.94274 1.00000
  S2 S 1.00000 1.00000 0.05726 1.00000
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