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V2CrW6

Alexandria ALEX

Alex-ID: agm003481978 · Space group: Pnnm (#58)

Basic Information

Formula
V2CrW6
Alex-ID
agm003481978
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
273.44
ų
Cell a
4.4384
Å
Cell b
7.7885
Å
Cell c
7.9099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CrW6
V
4.00 · 22.2%
Cr
2.00 · 11.1%
W
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1750
eV/atom
Formation energy
0.0870
eV/atom
Corrected total energy
-209.5930
eV
Raw total energy
-209.5930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
9.9467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

VCr5 V2W5 VW5

Computed at

2023-03-27 05:52:31.016061

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: agm003481978).

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 agm003481978
data_agm003481978
_cell_length_a     4.43842
_cell_length_b     7.78855
_cell_length_c     7.90992
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99979
_cell_angle_gamma  90.00000
_cell_volume       273.43706
_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 0.00000 0.33722 0.76618 1.00000
  V2 V 0.50000 0.83722 0.73382 1.00000
  V3 V 0.50000 0.16278 0.26618 1.00000
  V4 V 1.00000 0.66278 0.23382 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  W1 W 0.00000 0.99936 0.17202 1.00000
  W2 W 0.00000 0.66998 0.56655 1.00000
  W3 W 1.00000 0.66362 0.90535 1.00000
  W4 W 0.50000 0.16362 0.59465 1.00000
  W5 W 0.50000 0.16998 0.93345 1.00000
  W6 W 0.50000 0.49936 0.32798 1.00000
  W7 W 1.00000 0.00064 0.82798 1.00000
  W8 W 1.00000 0.33002 0.43345 1.00000
  W9 W 0.00000 0.33638 0.09465 1.00000
  W10 W 0.50000 0.83638 0.40535 1.00000
  W11 W 0.50000 0.83002 0.06655 1.00000
  W12 W 0.50000 0.50064 0.67202 1.00000
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