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VCr14W

Alexandria ALEX

Alex-ID: agm005777346 · Space group: Cmmm (#65)

Basic Information

Formula
VCr14W
Alex-ID
agm005777346
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.92
ų
Cell a
5.0053
Å
Cell b
5.0053
Å
Cell c
8.2001
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCr14W
V
1.00 · 6.3%
Cr
14.00 · 87.5%
W
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.0071
eV/atom
Corrected total energy
-156.9123
eV
Raw total energy
-156.9123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.7969
Total magnetisation
0.6480
μB

Additional Information

Prototype ID

ABC14_4_spg38

Decomposition

VCr5 VW7 Cr

Computed at

2023-07-19 05:14:38.444437

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: agm005777346).

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 agm005777346
data_agm005777346
_cell_length_a     5.00532
_cell_length_b     5.00532
_cell_length_c     8.20012
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.27498
_cell_volume       193.92376
_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 0.12498 0.87502 0.50000 1.00000
  Cr1 Cr 0.12503 0.87497 0.00000 1.00000
  Cr2 Cr 0.62501 0.37499 0.00000 1.00000
  Cr3 Cr 0.12501 0.37502 0.50000 1.00000
  Cr4 Cr 0.12501 0.37498 0.00000 1.00000
  Cr5 Cr 0.62498 0.87499 0.50000 1.00000
  Cr6 Cr 0.62502 0.87499 0.00000 1.00000
  Cr7 Cr 0.37262 0.12263 0.75709 1.00000
  Cr8 Cr 0.37262 0.12263 0.24291 1.00000
  Cr9 Cr 0.87737 0.62738 0.75709 1.00000
  Cr10 Cr 0.87737 0.62738 0.24291 1.00000
  Cr11 Cr 0.37377 0.62623 0.75405 1.00000
  Cr12 Cr 0.37377 0.62623 0.24595 1.00000
  Cr13 Cr 0.87621 0.12379 0.75405 1.00000
  Cr14 Cr 0.87621 0.12379 0.24595 1.00000
  W1 W 0.62500 0.37500 0.50000 1.00000
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