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VCo2H7

Alexandria ALEX

Alex-ID: agm006207136 · Space group: P1 (#1)

Basic Information

Formula
VCo2H7
Alex-ID
agm006207136
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
71.92
ų
Cell a
4.3356
Å
Cell b
4.3354
Å
Cell c
6.5124
Å
α angle
129.72
°
β angle
50.70
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCo2H7
H
7.00 · 70.0%
Co
2.00 · 20.0%
V
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.0722
eV/atom
Corrected total energy
-46.7665
eV
Raw total energy
-46.7665
eV

Electronic Structure

Indirect band gap
0.3878
eV
Direct band gap
0.3928
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1157_spg1

Decomposition

VCo4H5 VH2 H2

Computed at

2024-02-01 14:48:38

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: agm006207136).

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 agm006207136
data_agm006207136
_cell_length_a     4.33560
_cell_length_b     4.33537
_cell_length_c     6.51242
_cell_angle_alpha  129.71905
_cell_angle_beta   50.69710
_cell_angle_gamma  119.99790
_cell_volume       71.92104
_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
  H1 H 0.42849 0.61872 0.22470 1.00000
  H2 H 0.72211 0.97264 0.79024 1.00000
  H3 H 0.45234 0.34379 0.78965 1.00000
  H4 H 0.81333 0.23921 0.22471 1.00000
  H5 H 0.70156 0.73246 0.39636 1.00000
  H6 H 0.19298 0.00343 0.22467 1.00000
  H7 H 0.08070 0.70269 0.78959 1.00000
  Co1 Co 0.28842 0.13982 0.99655 1.00000
  Co2 Co 0.61787 0.81049 0.00281 1.00000
  V1 V 0.93460 0.49414 0.02889 1.00000
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