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VCoH2

Alexandria ALEX

Alex-ID: agm005734026 · Space group: C2/c (#15)

Basic Information

Formula
VCoH2
Alex-ID
agm005734026
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
108.99
ų
Cell a
4.6554
Å
Cell b
4.5988
Å
Cell c
6.0151
Å
α angle
104.92
°
β angle
105.29
°
γ angle
108.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCoH2
V
4.00 · 25.0%
Co
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.1954
eV/atom
Corrected total energy
-94.0145
eV
Raw total energy
-94.0145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
10.1002
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2_59_spg15

Decomposition

VCo3H VCo4H5 VH2

Computed at

2023-07-09 23:01:55.600823

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: agm005734026).

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 agm005734026
data_agm005734026
_cell_length_a     4.65541
_cell_length_b     4.59877
_cell_length_c     6.01508
_cell_angle_alpha  104.91589
_cell_angle_beta   105.28550
_cell_angle_gamma  108.82491
_cell_volume       108.99293
_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 0.56181 0.81181 0.62361 1.00000
  V2 V 0.69029 0.44029 0.88059 1.00000
  V3 V 0.30971 0.55971 0.11941 1.00000
  V4 V 0.43819 0.18819 0.37639 1.00000
  Co1 Co 0.19012 0.94012 0.88024 1.00000
  Co2 Co 0.93403 0.68403 0.36805 1.00000
  Co3 Co 0.06597 0.31597 0.63195 1.00000
  Co4 Co 0.80988 0.05988 0.11976 1.00000
  H1 H 0.16981 0.43372 0.37381 1.00000
  H2 H 0.57538 0.31342 0.12942 1.00000
  H3 H 0.05403 0.81599 0.12942 1.00000
  H4 H 0.29600 0.05990 0.62619 1.00000
  H5 H 0.70400 0.94010 0.37381 1.00000
  H6 H 0.94597 0.18401 0.87058 1.00000
  H7 H 0.42462 0.68658 0.87058 1.00000
  H8 H 0.83019 0.56628 0.62619 1.00000
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