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VCrW

Alexandria ALEX

Alex-ID: agm005585348 · Space group: Cmcm (#63)

Basic Information

Formula
VCrW
Alex-ID
agm005585348
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
82.46
ų
Cell a
4.2455
Å
Cell b
4.2814
Å
Cell c
5.0086
Å
α angle
90.00
°
β angle
115.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCrW
V
2.00 · 33.3%
Cr
2.00 · 33.3%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.0657
eV/atom
Corrected total energy
-63.7842
eV
Raw total energy
-63.7842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
3.2691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_84_spg12

Decomposition

VCr2 V2Cr3 V2W5

Computed at

2023-06-18 13:27:58.421971

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: agm005585348).

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 agm005585348
data_agm005585348
_cell_length_a     4.24555
_cell_length_b     4.28138
_cell_length_c     5.00858
_cell_angle_alpha  90.00000
_cell_angle_beta   115.07649
_cell_angle_gamma  90.00000
_cell_volume       82.45881
_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 0.91258 0.75000 0.32516 1.00000
  V2 V 0.08742 0.25000 0.67484 1.00000
  Cr1 Cr 0.24935 0.75000 0.99870 1.00000
  Cr2 Cr 0.75065 0.25000 0.00130 1.00000
  W1 W 0.41121 0.25000 0.32243 1.00000
  W2 W 0.58879 0.75000 0.67757 1.00000
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