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V6HC3

Alexandria ALEX

Alex-ID: agm006017776 · Space group: R3 (#146)

Basic Information

Formula
V6HC3
Alex-ID
agm006017776
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
100.82
ų
Cell a
5.0306
Å
Cell b
5.0306
Å
Cell c
5.4403
Å
α angle
62.46
°
β angle
62.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6HC3
V
6.00 · 60.0%
H
1.00 · 10.0%
C
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.4267
eV/atom
Corrected total energy
-89.8898
eV
Raw total energy
-89.8898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

V4HC2 V2C

Computed at

2023-07-10 12:11:32.930928

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: agm006017776).

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 agm006017776
data_agm006017776
_cell_length_a     5.03056
_cell_length_b     5.03057
_cell_length_c     5.44026
_cell_angle_alpha  62.46142
_cell_angle_beta   62.46142
_cell_angle_gamma  59.99999
_cell_volume       100.81652
_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 0.91990 0.56844 0.25391 1.00000
  V2 V 0.25775 0.91990 0.25391 1.00000
  V3 V 0.56844 0.25775 0.25391 1.00000
  V4 V 0.08067 0.42326 0.75244 1.00000
  V5 V 0.74363 0.08067 0.75244 1.00000
  V6 V 0.42326 0.74363 0.75244 1.00000
  H1 H 0.84581 0.84581 0.46256 1.00000
  C1 C 0.33811 0.33811 0.98566 1.00000
  C2 C 0.66496 0.66496 0.00512 1.00000
  C3 C 0.15746 0.15746 0.52763 1.00000
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