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Nb3TeBr7

Alexandria ALEX

Alex-ID: agm005960792 · Space group: Cm (#8)

Basic Information

Formula
Nb3TeBr7
Alex-ID
agm005960792
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
330.40
ų
Cell a
7.2716
Å
Cell b
7.2734
Å
Cell c
8.0834
Å
α angle
78.96
°
β angle
63.27
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3TeBr7
Nb
3.00 · 27.3%
Te
1.00 · 9.1%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.8875
eV/atom
Corrected total energy
-54.8234
eV
Raw total energy
-54.8234
eV

Electronic Structure

Indirect band gap
0.6654
eV
Direct band gap
0.6654
eV
DOS at Fermi level
-0.6104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

Nb3TeBr7

Computed at

2023-08-11 14:19:49.735729

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: agm005960792).

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 agm005960792
data_agm005960792
_cell_length_a     7.27157
_cell_length_b     7.27341
_cell_length_c     8.08336
_cell_angle_alpha  78.95525
_cell_angle_beta   63.27005
_cell_angle_gamma  60.00837
_cell_volume       330.40108
_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 0.03846 0.31350 0.60958 1.00000
  Nb2 Nb 0.62931 0.72313 0.60891 1.00000
  Nb3 Nb 0.03864 0.72313 0.60891 1.00000
  Te1 Te 0.74791 0.60170 0.90248 1.00000
  Br1 Br 0.33868 0.91064 0.41199 1.00000
  Br2 Br 0.30091 0.59495 0.80322 1.00000
  Br3 Br 0.86107 0.90654 0.37131 1.00000
  Br4 Br 0.30094 0.09665 0.80351 1.00000
  Br5 Br 0.79890 0.09665 0.80351 1.00000
  Br6 Br 0.35902 0.40782 0.37269 1.00000
  Br7 Br 0.86047 0.40782 0.37269 1.00000
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