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V2Cr6W

Alexandria ALEX

Alex-ID: agm005771018 · Space group: R-3 (#148)

Basic Information

Formula
V2Cr6W
Alex-ID
agm005771018
Elements
3
Sites
9
Space group
R-3 (#148)
Crystal system
trigonal
Volume
112.44
ų
Cell a
4.8473
Å
Cell b
4.8471
Å
Cell c
4.8470
Å
α angle
95.10
°
β angle
84.90
°
γ angle
84.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Cr6W
V
2.00 · 22.2%
Cr
6.00 · 66.7%
W
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.0286
eV/atom
Corrected total energy
-89.1881
eV
Raw total energy
-89.1881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.5980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

VCr2 VCr5 V2W5

Computed at

2023-07-09 21:04:18.899858

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: agm005771018).

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 agm005771018
data_agm005771018
_cell_length_a     4.84730
_cell_length_b     4.84710
_cell_length_c     4.84696
_cell_angle_alpha  95.09599
_cell_angle_beta   84.90309
_cell_angle_gamma  84.90622
_cell_volume       112.44452
_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 0.66419 0.33581 0.33581 1.00000
  V2 V 0.33581 0.66419 0.66419 1.00000
  Cr1 Cr 0.11407 0.55164 0.22363 1.00000
  Cr2 Cr 0.77635 0.88590 0.55160 1.00000
  Cr3 Cr 0.88593 0.44836 0.77637 1.00000
  Cr4 Cr 0.55157 0.77632 0.11411 1.00000
  Cr5 Cr 0.22365 0.11410 0.44840 1.00000
  Cr6 Cr 0.44843 0.22368 0.88589 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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