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HEAS Data Platform · Materials Science Database

Nb2V4W5

Alexandria ALEX

Alex-ID: agm003363282 · Space group: C2/m (#12)

Basic Information

Formula
Nb2V4W5
Alex-ID
agm003363282
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.07
ų
Cell a
2.6999
Å
Cell b
6.9199
Å
Cell c
10.3596
Å
α angle
68.31
°
β angle
97.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2V4W5
Nb
2.00 · 18.2%
V
4.00 · 36.4%
W
5.00 · 45.5%

Energy & Stability

Energy above hull
0.5110
eV/atom
Formation energy
0.4188
eV/atom
Corrected total energy
-116.7729
eV
Raw total energy
-116.7729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
13.0215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_483_spg12

Decomposition

Nb2V3W V2W5 NbW

Computed at

2022-02-05 20:01:02.464894

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: agm003363282).

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 agm003363282
data_agm003363282
_cell_length_a     2.69990
_cell_length_b     6.91985
_cell_length_c     10.35955
_cell_angle_alpha  68.31179
_cell_angle_beta   97.48749
_cell_angle_gamma  90.00000
_cell_volume       178.06805
_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 0.30464 0.79909 0.60928 1.00000
  Nb2 Nb 0.69536 0.20091 0.39072 1.00000
  V1 V 0.71699 0.63814 0.43397 1.00000
  V2 V 0.95414 0.68369 0.90828 1.00000
  V3 V 0.28301 0.36186 0.56603 1.00000
  V4 V 0.04586 0.31631 0.09172 1.00000
  W1 W 0.12934 0.94648 0.25868 1.00000
  W2 W 0.87066 0.05352 0.74132 1.00000
  W3 W 0.09704 0.60415 0.19407 1.00000
  W4 W 0.50000 0.00000 0.00000 1.00000
  W5 W 0.90296 0.39585 0.80593 1.00000
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