Navigation

HEAS Data Platform · Materials Science Database

Nb3BiTe

Alexandria ALEX

Alex-ID: agm003732207 · Space group: R3c (#161)

Basic Information

Formula
Nb3BiTe
Alex-ID
agm003732207
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
286.88
ų
Cell a
14.3980
Å
Cell b
14.3980
Å
Cell c
14.3980
Å
α angle
19.36
°
β angle
19.36
°
γ angle
19.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3BiTe
Nb
6.00 · 60.0%
Bi
2.00 · 20.0%
Te
2.00 · 20.0%

Energy & Stability

Energy above hull
0.7341
eV/atom
Formation energy
0.5466
eV/atom
Corrected total energy
-68.9979
eV
Raw total energy
-68.9978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
12.2820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6594_spg161

Decomposition

NbBi Nb3Te2 Nb

Computed at

2022-04-30 17:01:15.521429

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: agm003732207).

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 agm003732207
data_agm003732207
_cell_length_a     14.39801
_cell_length_b     14.39801
_cell_length_c     14.39801
_cell_angle_alpha  19.36393
_cell_angle_beta   19.36394
_cell_angle_gamma  19.36394
_cell_volume       286.87639
_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 0.15533 0.49237 0.83308 1.00000
  Nb2 Nb 0.83308 0.15533 0.49237 1.00000
  Nb3 Nb 0.49237 0.83308 0.15533 1.00000
  Nb4 Nb 0.65533 0.33308 0.99237 1.00000
  Nb5 Nb 0.33308 0.99237 0.65533 1.00000
  Nb6 Nb 0.99237 0.65533 0.33308 1.00000
  Bi1 Bi 0.05277 0.05277 0.05277 1.00000
  Bi2 Bi 0.55277 0.55277 0.55277 1.00000
  Te1 Te 0.43795 0.43795 0.43795 1.00000
  Te2 Te 0.93795 0.93795 0.93795 1.00000
Get direct link