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V5(Re2W)2

Alexandria ALEX

Alex-ID: agm005676527 · Space group: P-1 (#2)

Basic Information

Formula
V5(Re2W)2
Alex-ID
agm005676527
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
177.90
ų
Cell a
2.6700
Å
Cell b
6.5654
Å
Cell c
10.6013
Å
α angle
74.92
°
β angle
85.69
°
γ angle
82.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5(Re2W)2
V
5.00 · 45.5%
Re
4.00 · 36.4%
W
2.00 · 18.2%

Energy & Stability

Energy above hull
0.6190
eV/atom
Formation energy
0.3204
eV/atom
Corrected total energy
-117.7673
eV
Raw total energy
-117.7673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8836
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

A2B4C5_1118_spg2

Decomposition

V6Re5W VW7 VW5

Computed at

2023-06-22 19:05:25.349653

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: agm005676527).

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 agm005676527
data_agm005676527
_cell_length_a     2.66997
_cell_length_b     6.56536
_cell_length_c     10.60131
_cell_angle_alpha  74.92214
_cell_angle_beta   85.69192
_cell_angle_gamma  82.94243
_cell_volume       177.89601
_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
  V1 V 0.36219 0.08256 0.38223 1.00000
  V2 V 0.63781 0.91744 0.61777 1.00000
  V3 V 0.24488 0.61381 0.07912 1.00000
  V4 V 0.50000 0.00000 0.00000 1.00000
  V5 V 0.75512 0.38619 0.92088 1.00000
  Re1 Re 0.58500 0.46120 0.30518 1.00000
  Re2 Re 0.03981 0.22088 0.14833 1.00000
  Re3 Re 0.41500 0.53880 0.69482 1.00000
  Re4 Re 0.96019 0.77912 0.85167 1.00000
  W1 W 0.90422 0.29743 0.55103 1.00000
  W2 W 0.09578 0.70257 0.44897 1.00000
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