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V4Cr2W5

Alexandria ALEX

Alex-ID: agm005676568 · Space group: P-1 (#2)

Basic Information

Formula
V4Cr2W5
Alex-ID
agm005676568
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
160.74
ų
Cell a
2.6505
Å
Cell b
6.7396
Å
Cell c
9.1245
Å
α angle
95.32
°
β angle
89.80
°
γ angle
97.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Cr2W5
V
4.00 · 36.4%
Cr
2.00 · 18.2%
W
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2066
eV/atom
Formation energy
0.1099
eV/atom
Corrected total energy
-119.2785
eV
Raw total energy
-119.2785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0590
eV
DOS at Fermi level
9.9656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_526_spg12

Decomposition

V2Cr3 V2W3 V2W5

Computed at

2023-06-22 18:57:22.987212

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: agm005676568).

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 agm005676568
data_agm005676568
_cell_length_a     2.65048
_cell_length_b     6.73964
_cell_length_c     9.12447
_cell_angle_alpha  95.32024
_cell_angle_beta   89.80445
_cell_angle_gamma  97.92043
_cell_volume       160.73512
_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 0.63879 0.47256 0.36746 1.00000
  V2 V 0.29415 0.37002 0.09185 1.00000
  V3 V 0.36121 0.52744 0.63254 1.00000
  V4 V 0.70585 0.62998 0.90815 1.00000
  Cr1 Cr 0.64271 0.17543 0.54819 1.00000
  Cr2 Cr 0.35729 0.82457 0.45181 1.00000
  W1 W 0.89181 0.10828 0.28198 1.00000
  W2 W 0.10819 0.89172 0.71802 1.00000
  W3 W 0.06214 0.72912 0.18367 1.00000
  W4 W 0.50000 0.00000 0.00000 1.00000
  W5 W 0.93786 0.27088 0.81633 1.00000
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