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Nb3TeCl7

Alexandria ALEX

Alex-ID: agm005961430 · Space group: Cm (#8)

Basic Information

Formula
Nb3TeCl7
Alex-ID
agm005961430
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
310.64
ų
Cell a
6.9880
Å
Cell b
6.9882
Å
Cell c
8.1343
Å
α angle
78.09
°
β angle
64.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3TeCl7
Nb
3.00 · 27.3%
Te
1.00 · 9.1%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.5850
eV/atom
Corrected total energy
-59.5633
eV
Raw total energy
-59.5633
eV

Electronic Structure

Indirect band gap
0.7445
eV
Direct band gap
0.7456
eV
DOS at Fermi level
-0.4925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_240_spg8

Decomposition

Nb3TeCl7

Computed at

2023-08-11 20:18:00.432149

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: agm005961430).

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 agm005961430
data_agm005961430
_cell_length_a     6.98796
_cell_length_b     6.98820
_cell_length_c     8.13429
_cell_angle_alpha  78.09292
_cell_angle_beta   64.56180
_cell_angle_gamma  60.00111
_cell_volume       310.63982
_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 0.04266 0.30671 0.60796 1.00000
  Nb2 Nb 0.62340 0.72624 0.60769 1.00000
  Nb3 Nb 0.04267 0.72624 0.60769 1.00000
  Te1 Te 0.75544 0.59035 0.89878 1.00000
  Cl1 Cl 0.33060 0.91748 0.42132 1.00000
  Cl2 Cl 0.31328 0.59058 0.78285 1.00000
  Cl3 Cl 0.84856 0.91116 0.39171 1.00000
  Cl4 Cl 0.31318 0.08754 0.78313 1.00000
  Cl5 Cl 0.81616 0.08754 0.78313 1.00000
  Cl6 Cl 0.34005 0.41935 0.39226 1.00000
  Cl7 Cl 0.84833 0.41935 0.39226 1.00000
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