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Nb5W2

Alexandria ALEX

Alex-ID: agm003288554 · Space group: C2/c (#15)

Basic Information

Formula
Nb5W2
Alex-ID
agm003288554
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
250.78
ų
Cell a
5.3510
Å
Cell b
6.3533
Å
Cell c
7.8483
Å
α angle
88.91
°
β angle
109.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5W2
Nb
10.00 · 71.4%
W
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2326
eV/atom
Formation energy
0.1787
eV/atom
Corrected total energy
-150.0089
eV
Raw total energy
-150.0089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_161_spg15

Decomposition

Nb15W NbW

Computed at

2022-01-15 20:18:23.504404

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: agm003288554).

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 agm003288554
data_agm003288554
_cell_length_a     5.35098
_cell_length_b     6.35325
_cell_length_c     7.84827
_cell_angle_alpha  88.91378
_cell_angle_beta   109.93186
_cell_angle_gamma  90.00000
_cell_volume       250.77748
_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 0.26562 0.46174 0.28284 1.00000
  Nb2 Nb 0.98278 0.03826 0.71716 1.00000
  Nb3 Nb 0.16369 0.67749 0.57828 1.00000
  Nb4 Nb 0.58541 0.82251 0.42172 1.00000
  Nb5 Nb 0.83631 0.32251 0.42172 1.00000
  Nb6 Nb 0.41459 0.17749 0.57828 1.00000
  Nb7 Nb 0.01722 0.96174 0.28284 1.00000
  Nb8 Nb 0.73438 0.53826 0.71716 1.00000
  Nb9 Nb 0.88307 0.25000 1.00000 1.00000
  Nb10 Nb 0.11693 0.75000 0.00000 1.00000
  W1 W 0.31616 0.39258 0.86542 1.00000
  W2 W 0.45074 0.10742 0.13458 1.00000
  W3 W 0.68384 0.60742 0.13458 1.00000
  W4 W 0.54926 0.89258 0.86542 1.00000
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