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V4HC

Alexandria ALEX

Alex-ID: agm003739072 · Space group: I4_1md (#109)

Basic Information

Formula
V4HC
Alex-ID
agm003739072
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
127.14
ų
Cell a
5.4951
Å
Cell b
5.4951
Å
Cell c
5.4951
Å
α angle
107.28
°
β angle
107.28
°
γ angle
113.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4HC
V
8.00 · 66.7%
H
2.00 · 16.7%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.2736
eV/atom
Corrected total energy
-101.1594
eV
Raw total energy
-101.1594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_22_spg109

Decomposition

V2H V4HC2 V

Computed at

2022-04-18 13:41:15.057865

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: agm003739072).

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 agm003739072
data_agm003739072
_cell_length_a     5.49508
_cell_length_b     5.49508
_cell_length_c     5.49508
_cell_angle_alpha  107.28366
_cell_angle_beta   107.28366
_cell_angle_gamma  113.94094
_cell_volume       127.14447
_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 0.26185 0.98917 0.72732 1.00000
  V2 V 0.75067 0.45548 0.70481 1.00000
  V3 V 0.73917 0.51185 0.22732 1.00000
  V4 V 0.20549 0.00068 0.20481 1.00000
  V5 V 0.28453 0.51185 0.77268 1.00000
  V6 V 0.79586 0.00067 0.79519 1.00000
  V7 V 0.75067 0.04586 0.29519 1.00000
  V8 V 0.26185 0.53453 0.27268 1.00000
  H1 H 0.23159 0.23159 0.00000 1.00000
  H2 H 0.98159 0.48159 0.50000 1.00000
  C1 C 0.74333 0.74333 0.00000 1.00000
  C2 C 0.49333 0.99333 0.50000 1.00000
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