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V(ReW)2

Alexandria ALEX

Alex-ID: agm003405698 · Space group: Cmc2_1 (#36)

Basic Information

Formula
V(ReW)2
Alex-ID
agm003405698
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
155.01
ų
Cell a
4.5237
Å
Cell b
5.2918
Å
Cell c
6.8591
Å
α angle
90.00
°
β angle
109.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(ReW)2
V
2.00 · 20.0%
Re
4.00 · 40.0%
W
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2828
eV/atom
Formation energy
0.1416
eV/atom
Corrected total energy
-118.4267
eV
Raw total energy
-118.4267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
7.6052
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C2_1867_spg36

Decomposition

VRe W Re

Computed at

2022-02-12 02:35:56.030377

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: agm003405698).

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 agm003405698
data_agm003405698
_cell_length_a     4.52375
_cell_length_b     5.29180
_cell_length_c     6.85908
_cell_angle_alpha  90.00000
_cell_angle_beta   109.25443
_cell_angle_gamma  90.00000
_cell_volume       155.01316
_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 0.39441 0.06086 0.78882 1.00000
  V2 V 0.60559 0.56086 0.21118 1.00000
  Re1 Re 0.00099 0.73253 0.00198 1.00000
  Re2 Re 0.80524 0.38502 0.61048 1.00000
  Re3 Re 0.19476 0.88502 0.38952 1.00000
  Re4 Re 0.99901 0.23253 0.99802 1.00000
  W1 W 0.39782 0.56178 0.79565 1.00000
  W2 W 0.80420 0.89416 0.60840 1.00000
  W3 W 0.19580 0.39416 0.39160 1.00000
  W4 W 0.60218 0.06178 0.20435 1.00000
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