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Nb4TeAu8

Alexandria ALEX

Alex-ID: agm097701774 · Space group: Pm (#6)

Basic Information

Formula
Nb4TeAu8
Alex-ID
agm097701774
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
252.50
ų
Cell a
4.7160
Å
Cell b
7.8624
Å
Cell c
7.8137
Å
α angle
119.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4TeAu8
Nb
4.00 · 30.8%
Te
1.00 · 7.7%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
0.0292
eV/atom
Corrected total energy
-69.2601
eV
Raw total energy
-69.2601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0914
eV
DOS at Fermi level
7.7254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1329_spg6

Decomposition

NbAu3 Nb3Te4 NbAu2

Computed at

2025-06-17 01:26:29

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: agm097701774).

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 agm097701774
data_agm097701774
_cell_length_a     4.71603
_cell_length_b     7.86244
_cell_length_c     7.81366
_cell_angle_alpha  119.36702
_cell_angle_beta   89.99896
_cell_angle_gamma  89.99826
_cell_volume       252.49551
_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 0.15385 0.15297 0.08444 1.00000
  Nb2 Nb 0.15382 0.41705 0.97474 1.00000
  Nb3 Nb 0.65381 0.51363 0.57341 1.00000
  Nb4 Nb 0.15385 0.01294 0.68735 1.00000
  Te1 Te 0.65391 0.90888 0.84556 1.00000
  Au1 Au 0.15387 0.85847 0.23568 1.00000
  Au2 Au 0.65383 0.40665 0.17816 1.00000
  Au3 Au 0.15383 0.30349 0.54894 1.00000
  Au4 Au 0.65386 0.82840 0.43559 1.00000
  Au5 Au 0.65386 0.10123 0.28350 1.00000
  Au6 Au 0.15383 0.59207 0.42845 1.00000
  Au7 Au 0.65386 0.65463 0.00375 1.00000
  Au8 Au 0.65383 0.24960 0.72041 1.00000
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