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VCrW2

Alexandria ALEX

Alex-ID: agm005652701 · Space group: P2/c (#13)

Basic Information

Formula
VCrW2
Alex-ID
agm005652701
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
236.40
ų
Cell a
5.1248
Å
Cell b
5.2438
Å
Cell c
8.7980
Å
α angle
89.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCrW2
V
4.00 · 25.0%
Cr
4.00 · 25.0%
W
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3300
eV/atom
Formation energy
0.2401
eV/atom
Corrected total energy
-174.7520
eV
Raw total energy
-174.7520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
10.1373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7746_spg14

Decomposition

VCr5 V2W5

Computed at

2023-07-15 13:33:19.362153

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: agm005652701).

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 agm005652701
data_agm005652701
_cell_length_a     5.12480
_cell_length_b     5.24383
_cell_length_c     8.79798
_cell_angle_alpha  89.05430
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.40091
_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 0.57012 0.63242 0.88238 1.00000
  V2 V 0.42988 0.36758 0.11762 1.00000
  V3 V 0.57012 0.36758 0.61762 1.00000
  V4 V 0.42988 0.63242 0.38238 1.00000
  Cr1 Cr 0.67890 0.86467 0.12286 1.00000
  Cr2 Cr 0.32110 0.13533 0.87714 1.00000
  Cr3 Cr 0.67890 0.13533 0.37714 1.00000
  Cr4 Cr 0.32110 0.86467 0.62286 1.00000
  W1 W 0.19257 0.12914 0.38026 1.00000
  W2 W 0.80743 0.87086 0.61974 1.00000
  W3 W 0.19257 0.87086 0.11974 1.00000
  W4 W 0.80743 0.12914 0.88026 1.00000
  W5 W 0.07519 0.36520 0.62511 1.00000
  W6 W 0.92481 0.63480 0.37489 1.00000
  W7 W 0.07519 0.63480 0.87489 1.00000
  W8 W 0.92481 0.36520 0.12511 1.00000
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