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VCrMoW

Alexandria ALEX

Alex-ID: agm005189018 · Space group: Cmm2 (#35)

Basic Information

Formula
VCrMoW
Alex-ID
agm005189018
Elements
4
Sites
4
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
57.47
ų
Cell a
3.0769
Å
Cell b
2.6853
Å
Cell c
8.9012
Å
α angle
72.44
°
β angle
80.05
°
γ angle
55.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCrMoW
V
1.00 · 25.0%
Cr
1.00 · 25.0%
Mo
1.00 · 25.0%
W
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
-0.0122
eV/atom
Corrected total energy
-42.5753
eV
Raw total energy
-42.5753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1329_spg8

Decomposition

V2Mo2W3 VCr2 VMo2W VCr5

Computed at

2022-08-07 15:59:41.134249

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: agm005189018).

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 agm005189018
data_agm005189018
_cell_length_a     3.07691
_cell_length_b     2.68533
_cell_length_c     8.90117
_cell_angle_alpha  72.43989
_cell_angle_beta   80.04716
_cell_angle_gamma  55.04648
_cell_volume       57.47066
_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 0.28232 0.35640 0.07896 1.00000
  Cr1 Cr 0.78215 0.13026 0.30544 1.00000
  Mo1 Mo 0.28229 0.88613 0.54929 1.00000
  W1 W 0.78235 0.61532 0.81997 1.00000
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