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V2ReW6

Alexandria ALEX

Alex-ID: agm005661979 · Space group: C2/m (#12)

Basic Information

Formula
V2ReW6
Alex-ID
agm005661979
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.80
ų
Cell a
4.5321
Å
Cell b
5.4120
Å
Cell c
9.1853
Å
α angle
135.14
°
β angle
104.31
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2ReW6
V
2.00 · 22.2%
Re
1.00 · 11.1%
W
6.00 · 66.7%

Energy & Stability

Energy above hull
0.5986
eV/atom
Formation energy
0.4632
eV/atom
Corrected total energy
-104.2356
eV
Raw total energy
-104.2356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_891_spg12

Decomposition

V6Re5W VW7 VRe

Computed at

2023-07-09 20:39:02.046933

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: agm005661979).

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 agm005661979
data_agm005661979
_cell_length_a     4.53206
_cell_length_b     5.41199
_cell_length_c     9.18531
_cell_angle_alpha  135.13884
_cell_angle_beta   104.30987
_cell_angle_gamma  90.04363
_cell_volume       148.79861
_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 0.90126 0.32860 0.80289 1.00000
  V2 V 0.09874 0.67140 0.19711 1.00000
  Re1 Re 0.00000 0.00000 1.00000 1.00000
  W1 W 0.70735 0.06538 0.41478 1.00000
  W2 W 0.29265 0.93462 0.58522 1.00000
  W3 W 0.30066 0.46192 0.60074 1.00000
  W4 W 0.49656 0.24899 0.99317 1.00000
  W5 W 0.50344 0.75101 0.00683 1.00000
  W6 W 0.69934 0.53808 0.39926 1.00000
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