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Nb2V5W4

Alexandria ALEX

Alex-ID: agm005659500 · Space group: P-1 (#2)

Basic Information

Formula
Nb2V5W4
Alex-ID
agm005659500
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.16
ų
Cell a
2.7402
Å
Cell b
6.7784
Å
Cell c
9.3882
Å
α angle
94.57
°
β angle
78.64
°
γ angle
97.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2V5W4
Nb
2.00 · 18.2%
V
5.00 · 45.5%
W
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.0157
eV/atom
Corrected total energy
-117.7182
eV
Raw total energy
-117.7182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_613_spg12

Decomposition

V2W3 Nb2V3W

Computed at

2023-06-22 17:47:38.294428

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: agm005659500).

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 agm005659500
data_agm005659500
_cell_length_a     2.74019
_cell_length_b     6.77844
_cell_length_c     9.38822
_cell_angle_alpha  94.56550
_cell_angle_beta   78.63720
_cell_angle_gamma  97.70451
_cell_volume       169.16340
_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 0.86207 0.18202 0.54974 1.00000
  Nb2 Nb 0.13793 0.81798 0.45026 1.00000
  V1 V 0.68472 0.08649 0.25968 1.00000
  V2 V 0.31528 0.91351 0.74032 1.00000
  V3 V 0.95244 0.73115 0.17470 1.00000
  V4 V 0.50000 0.00000 0.00000 1.00000
  V5 V 0.04756 0.26885 0.82530 1.00000
  W1 W 0.41124 0.45083 0.35624 1.00000
  W2 W 0.22543 0.35901 0.08664 1.00000
  W3 W 0.58876 0.54917 0.64376 1.00000
  W4 W 0.77457 0.64099 0.91336 1.00000
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