Navigation

HEAS Data Platform · Materials Science Database

V12P5C2

Alexandria ALEX

Alex-ID: agm003370693 · Space group: C2/m (#12)

Basic Information

Formula
V12P5C2
Alex-ID
agm003370693
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.32
ų
Cell a
6.0173
Å
Cell b
7.0860
Å
Cell c
6.8321
Å
α angle
104.60
°
β angle
90.00
°
γ angle
115.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V12P5C2
V
12.00 · 63.2%
P
5.00 · 26.3%
C
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2227
eV/atom
Formation energy
-0.5314
eV/atom
Corrected total energy
-165.0164
eV
Raw total energy
-165.0164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2397
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

V18P9C2 V3P V2C

Computed at

2022-02-06 14:26:06.882052

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: agm003370693).

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 agm003370693
data_agm003370693
_cell_length_a     6.01730
_cell_length_b     7.08602
_cell_length_c     6.83214
_cell_angle_alpha  104.60118
_cell_angle_beta   90.00000
_cell_angle_gamma  115.12469
_cell_volume       253.32146
_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 0.00192 0.00384 0.17801 1.00000
  V2 V 0.08149 0.68071 0.91219 1.00000
  V3 V 0.59922 0.68071 0.91219 1.00000
  V4 V 0.11275 0.72258 0.44077 1.00000
  V5 V 0.60983 0.72258 0.44077 1.00000
  V6 V 0.49408 0.98815 0.78596 1.00000
  V7 V 0.50592 0.01185 0.21404 1.00000
  V8 V 0.88725 0.27742 0.55923 1.00000
  V9 V 0.39017 0.27742 0.55923 1.00000
  V10 V 0.91851 0.31929 0.08781 1.00000
  V11 V 0.40078 0.31929 0.08781 1.00000
  V12 V 0.99808 0.99616 0.82199 1.00000
  P1 P 0.28954 0.57908 0.63900 1.00000
  P2 P 0.30970 0.61940 0.16102 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  P4 P 0.69030 0.38060 0.83898 1.00000
  P5 P 0.71046 0.42092 0.36100 1.00000
  C1 C 0.73045 1.00000 0.00000 1.00000
  C2 C 0.26955 0.00000 0.00000 1.00000
Get direct link