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Nb3W8

Alexandria ALEX

Alex-ID: agm007808465 · Space group: C2/m (#12)

Basic Information

Formula
Nb3W8
Alex-ID
agm007808465
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.80
ų
Cell a
5.3376
Å
Cell b
5.3376
Å
Cell c
11.5936
Å
α angle
75.73
°
β angle
75.73
°
γ angle
34.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3W8
Nb
3.00 · 27.3%
W
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.0625
eV/atom
Corrected total energy
-134.5222
eV
Raw total energy
-134.5222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_244_spg2

Decomposition

Nb2W5 NbW3

Computed at

2024-05-10 04:20:06.468240

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: agm007808465).

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 agm007808465
data_agm007808465
_cell_length_a     5.33757
_cell_length_b     5.33757
_cell_length_c     11.59362
_cell_angle_alpha  75.73470
_cell_angle_beta   75.73470
_cell_angle_gamma  34.95267
_cell_volume       182.80422
_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 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.90947 0.90947 0.13698 1.00000
  Nb3 Nb 0.09053 0.09053 0.86302 1.00000
  W1 W 0.72964 0.72964 0.40844 1.00000
  W2 W 0.27036 0.27036 0.59156 1.00000
  W3 W 0.54553 0.54553 0.68150 1.00000
  W4 W 0.45447 0.45447 0.31850 1.00000
  W5 W 0.82019 0.82019 0.77142 1.00000
  W6 W 0.17981 0.17981 0.22858 1.00000
  W7 W 0.63977 0.63977 0.04619 1.00000
  W8 W 0.36023 0.36023 0.95381 1.00000
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