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PmVN2

Alexandria ALEX

Alex-ID: agm005803737 · Space group: P2_1/c (#14)

Basic Information

Formula
PmVN2
Alex-ID
agm005803737
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
201.91
ų
Cell a
5.4501
Å
Cell b
6.1115
Å
Cell c
6.2813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmVN2
Pm
4.00 · 25.0%
V
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-1.4545
eV/atom
Corrected total energy
-142.3691
eV
Raw total energy
-142.3690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
3.9248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7796_spg14

Decomposition

VN PmN

Computed at

2023-07-13 03:44:20.401250

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: agm005803737).

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 agm005803737
data_agm005803737
_cell_length_a     5.45007
_cell_length_b     6.11146
_cell_length_c     6.28129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.18623
_cell_volume       201.91045
_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
  Pm1 Pm 0.80986 0.17302 0.41531 1.00000
  Pm2 Pm 0.69014 0.82698 0.91531 1.00000
  Pm3 Pm 0.19014 0.82698 0.58469 1.00000
  Pm4 Pm 0.30986 0.17302 0.08469 1.00000
  V1 V 0.64492 0.62770 0.34231 1.00000
  V2 V 0.85508 0.37230 0.84231 1.00000
  V3 V 0.35508 0.37230 0.65769 1.00000
  V4 V 0.14492 0.62770 0.15769 1.00000
  N1 N 0.97104 0.86637 0.24622 1.00000
  N2 N 0.52896 0.13363 0.74622 1.00000
  N3 N 0.02896 0.13363 0.75378 1.00000
  N4 N 0.47104 0.86637 0.25378 1.00000
  N5 N 0.24328 0.45302 0.38107 1.00000
  N6 N 0.25672 0.54698 0.88107 1.00000
  N7 N 0.75672 0.54698 0.61893 1.00000
  N8 N 0.74328 0.45302 0.11893 1.00000
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