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HEAS Data Platform · Materials Science Database

V6P2N

Alexandria ALEX

Alex-ID: agm005774464 · Space group: C2/m (#12)

Basic Information

Formula
V6P2N
Alex-ID
agm005774464
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.96
ų
Cell a
3.1117
Å
Cell b
5.0794
Å
Cell c
7.1755
Å
α angle
90.50
°
β angle
90.00
°
γ angle
107.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6P2N
V
6.00 · 66.7%
P
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.8625
eV/atom
Corrected total energy
-81.2463
eV
Raw total energy
-81.2463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1997_spg12

Decomposition

V2P V2N

Computed at

2023-07-08 23:46:20.099537

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: agm005774464).

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 agm005774464
data_agm005774464
_cell_length_a     3.11167
_cell_length_b     5.07937
_cell_length_c     7.17551
_cell_angle_alpha  90.50355
_cell_angle_beta   90.00000
_cell_angle_gamma  107.83666
_cell_volume       107.95538
_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 0.87264 0.74528 0.45123 1.00000
  V2 V 0.12736 0.25472 0.54877 1.00000
  V3 V 0.85418 0.70837 0.06181 1.00000
  V4 V 0.14582 0.29163 0.93819 1.00000
  V5 V 0.54299 0.08597 0.22155 1.00000
  V6 V 0.45701 0.91403 0.77845 1.00000
  P1 P 0.24029 0.48058 0.25372 1.00000
  P2 P 0.75971 0.51942 0.74628 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
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