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VCoAs

Alexandria ALEX

Alex-ID: agm005683577 · Space group: P2_1/m (#11)

Basic Information

Formula
VCoAs
Alex-ID
agm005683577
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
232.38
ų
Cell a
3.7113
Å
Cell b
6.0322
Å
Cell c
10.3801
Å
α angle
89.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCoAs
V
6.00 · 33.3%
Co
6.00 · 33.3%
As
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.4125
eV/atom
Corrected total energy
-132.7768
eV
Raw total energy
-132.7767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
13.3088
Total magnetisation
5.3394
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

VCoAs

Computed at

2023-06-18 13:35:01.534581

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: agm005683577).

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 agm005683577
data_agm005683577
_cell_length_a     3.71131
_cell_length_b     6.03217
_cell_length_c     10.38011
_cell_angle_alpha  89.58721
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.37656
_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 0.75000 0.53373 0.37977 1.00000
  V2 V 0.25000 0.97104 0.71064 1.00000
  V3 V 0.75000 0.02896 0.28936 1.00000
  V4 V 0.75000 0.66018 0.08252 1.00000
  V5 V 0.25000 0.46627 0.62023 1.00000
  V6 V 0.25000 0.33982 0.91748 1.00000
  Co1 Co 0.25000 0.99477 0.08768 1.00000
  Co2 Co 0.25000 0.85958 0.46095 1.00000
  Co3 Co 0.75000 0.63376 0.79426 1.00000
  Co4 Co 0.75000 0.14042 0.53905 1.00000
  Co5 Co 0.25000 0.36624 0.20574 1.00000
  Co6 Co 0.75000 0.00523 0.91232 1.00000
  As1 As 0.25000 0.75275 0.91496 1.00000
  As2 As 0.75000 0.26370 0.74937 1.00000
  As3 As 0.75000 0.75571 0.58289 1.00000
  As4 As 0.75000 0.24725 0.08504 1.00000
  As5 As 0.25000 0.24429 0.41711 1.00000
  As6 As 0.25000 0.73630 0.25063 1.00000
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