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V2CrW6

Alexandria ALEX

Alex-ID: agm005662018 · Space group: C2/m (#12)

Basic Information

Formula
V2CrW6
Alex-ID
agm005662018
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.87
ų
Cell a
4.4112
Å
Cell b
5.4346
Å
Cell c
9.1439
Å
α angle
134.58
°
β angle
103.97
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CrW6
V
2.00 · 22.2%
Cr
1.00 · 11.1%
W
6.00 · 66.7%

Energy & Stability

Energy above hull
0.5801
eV/atom
Formation energy
0.4921
eV/atom
Corrected total energy
-101.1508
eV
Raw total energy
-101.1508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
9.2707
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB2C6_891_spg12

Decomposition

VCr5 V2W5 VW5

Computed at

2023-07-09 20:17:25.908773

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: agm005662018).

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 agm005662018
data_agm005662018
_cell_length_a     4.41119
_cell_length_b     5.43463
_cell_length_c     9.14389
_cell_angle_alpha  134.57962
_cell_angle_beta   103.97499
_cell_angle_gamma  90.02317
_cell_volume       146.86576
_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 0.90222 0.33796 0.80481 1.00000
  V2 V 0.09778 0.66204 0.19519 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  W1 W 0.70457 0.05978 0.40919 1.00000
  W2 W 0.29543 0.94022 0.59081 1.00000
  W3 W 0.30132 0.46387 0.60225 1.00000
  W4 W 0.49726 0.24605 0.99458 1.00000
  W5 W 0.50273 0.75395 0.00542 1.00000
  W6 W 0.69868 0.53613 0.39775 1.00000
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