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V8HC4N3

Alexandria ALEX

Alex-ID: agm006723976 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
V8HC4N3
Alex-ID
agm006723976
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.37
ų
Cell a
5.8427
Å
Cell b
5.8427
Å
Cell c
5.8427
Å
α angle
60.11
°
β angle
60.11
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V8HC4N3
V
8.00 · 50.0%
H
1.00 · 6.3%
C
4.00 · 25.0%
N
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.7572
eV/atom
Corrected total energy
-149.0569
eV
Raw total energy
-149.0569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

V3HC2 H4C V6C5 VN

Computed at

2024-01-28 18:52:19.158051

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: agm006723976).

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 agm006723976
data_agm006723976
_cell_length_a     5.84266
_cell_length_b     5.84266
_cell_length_c     5.84266
_cell_angle_alpha  60.10575
_cell_angle_beta   60.10575
_cell_angle_gamma  60.10575
_cell_volume       141.36949
_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 0.74785 0.25382 0.25382 1.00000
  V2 V 0.25382 0.74785 0.25382 1.00000
  V3 V 0.23990 0.23990 0.23990 1.00000
  V4 V 0.25382 0.25382 0.74785 1.00000
  V5 V 0.74618 0.74618 0.25215 1.00000
  V6 V 0.76010 0.76010 0.76010 1.00000
  V7 V 0.74618 0.25215 0.74618 1.00000
  V8 V 0.25215 0.74618 0.74618 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.00000 1.00000
  C4 C 0.50000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000
  N3 N 0.50000 0.50000 0.00000 1.00000
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