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V3P2C

Alexandria ALEX

Alex-ID: agm003435339 · Space group: C2/c (#15)

Basic Information

Formula
V3P2C
Alex-ID
agm003435339
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
142.47
ų
Cell a
5.2947
Å
Cell b
5.5005
Å
Cell c
5.5005
Å
α angle
109.48
°
β angle
101.04
°
γ angle
101.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3P2C
V
6.00 · 50.0%
P
4.00 · 33.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2400
eV/atom
Formation energy
-0.4911
eV/atom
Corrected total energy
-100.6915
eV
Raw total energy
-100.6915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1015_spg15

Decomposition

V2PC VP

Computed at

2022-02-12 17:37:15.619992

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: agm003435339).

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 agm003435339
data_agm003435339
_cell_length_a     5.29467
_cell_length_b     5.50054
_cell_length_c     5.50054
_cell_angle_alpha  109.48362
_cell_angle_beta   101.03720
_cell_angle_gamma  101.03720
_cell_volume       142.47493
_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 0.00608 0.24750 0.40593 1.00000
  V2 V 0.50608 0.40593 0.24750 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.99392 0.75250 0.59407 1.00000
  V5 V 0.50000 0.00000 0.50000 1.00000
  V6 V 0.49392 0.59407 0.75250 1.00000
  P1 P 0.25000 0.94282 0.05718 1.00000
  P2 P 0.25000 0.20593 0.79407 1.00000
  P3 P 0.75000 0.05718 0.94282 1.00000
  P4 P 0.75000 0.79407 0.20593 1.00000
  C1 C 0.25000 0.59387 0.40613 1.00000
  C2 C 0.75000 0.40613 0.59387 1.00000
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