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V4Re5W2

Alexandria ALEX

Alex-ID: agm005676538 · Space group: P-1 (#2)

Basic Information

Formula
V4Re5W2
Alex-ID
agm005676538
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
161.31
ų
Cell a
2.6995
Å
Cell b
7.4885
Å
Cell c
9.7079
Å
α angle
82.57
°
β angle
68.89
°
γ angle
61.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Re5W2
V
4.00 · 36.4%
Re
5.00 · 45.5%
W
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-0.1365
eV/atom
Corrected total energy
-126.1227
eV
Raw total energy
-126.1227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_613_spg12

Decomposition

VRe W Re

Computed at

2023-06-22 20:49:59.548367

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: agm005676538).

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 agm005676538
data_agm005676538
_cell_length_a     2.69951
_cell_length_b     7.48849
_cell_length_c     9.70795
_cell_angle_alpha  82.56639
_cell_angle_beta   68.89471
_cell_angle_gamma  61.89815
_cell_volume       161.30793
_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 0.41211 0.45321 0.36079 1.00000
  V2 V 0.22529 0.36473 0.08948 1.00000
  V3 V 0.58789 0.54679 0.63921 1.00000
  V4 V 0.77471 0.63527 0.91052 1.00000
  Re1 Re 0.66884 0.09905 0.27022 1.00000
  Re2 Re 0.33116 0.90095 0.72978 1.00000
  Re3 Re 0.98796 0.71664 0.17819 1.00000
  Re4 Re 0.50000 0.00000 0.00000 1.00000
  Re5 Re 0.01204 0.28336 0.82181 1.00000
  W1 W 0.84908 0.18696 0.54657 1.00000
  W2 W 0.15092 0.81304 0.45343 1.00000
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