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PmV(NiN2)2

Alexandria ALEX

Alex-ID: agm017186499 · Space group: I-42m (#121)

Basic Information

Formula
PmV(NiN2)2
Alex-ID
agm017186499
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
89.30
ų
Cell a
4.9517
Å
Cell b
4.9517
Å
Cell c
4.9517
Å
α angle
117.03
°
β angle
117.03
°
γ angle
95.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmV(NiN2)2
Pm
1.00 · 12.5%
V
1.00 · 12.5%
Ni
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.8202
eV/atom
Corrected total energy
-63.8082
eV
Raw total energy
-63.8082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

Pm3(VN3)2 Ni3N VN NiN2

Computed at

2024-09-14 04:12:31.009113

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: agm017186499).

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 agm017186499
data_agm017186499
_cell_length_a     4.95166
_cell_length_b     4.95166
_cell_length_c     4.95166
_cell_angle_alpha  117.03268
_cell_angle_beta   117.03268
_cell_angle_gamma  95.22130
_cell_volume       89.29832
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  N1 N 0.87108 0.47951 0.00000 1.00000
  N2 N 0.47951 0.87108 0.00000 1.00000
  N3 N 0.12892 0.12892 0.60843 1.00000
  N4 N 0.52049 0.52049 0.39157 1.00000
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