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NbTeBr

Alexandria ALEX

Alex-ID: agm005607441 · Space group: C2/m (#12)

Basic Information

Formula
NbTeBr
Alex-ID
agm005607441
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.51
ų
Cell a
8.0462
Å
Cell b
8.0462
Å
Cell c
6.4204
Å
α angle
75.50
°
β angle
75.50
°
γ angle
25.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTeBr
Nb
2.00 · 33.3%
Te
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.6726
eV/atom
Corrected total energy
-33.8045
eV
Raw total energy
-33.8045
eV

Electronic Structure

Indirect band gap
0.0561
eV
Direct band gap
0.0610
eV
DOS at Fermi level
3.0390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_274_spg12

Decomposition

NbTe2 Nb3TeBr7 Nb3Te4

Computed at

2023-06-20 13:14:09.894226

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: agm005607441).

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 agm005607441
data_agm005607441
_cell_length_a     8.04618
_cell_length_b     8.04618
_cell_length_c     6.42043
_cell_angle_alpha  75.50485
_cell_angle_beta   75.50485
_cell_angle_gamma  25.11311
_cell_volume       170.51214
_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 0.24606 0.24606 0.68876 1.00000
  Nb2 Nb 0.75394 0.75394 0.31124 1.00000
  Te1 Te 0.60988 0.60988 0.66027 1.00000
  Te2 Te 0.39012 0.39012 0.33973 1.00000
  Br1 Br 0.84488 0.84488 0.86479 1.00000
  Br2 Br 0.15512 0.15512 0.13521 1.00000
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