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PmNb4Ni3N8

Alexandria ALEX

Alex-ID: agm044669570 · Space group: R-3m (#166)

Basic Information

Formula
PmNb4Ni3N8
Alex-ID
agm044669570
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.18
ų
Cell a
6.4987
Å
Cell b
6.4987
Å
Cell c
6.4987
Å
α angle
57.34
°
β angle
57.34
°
γ angle
57.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNb4Ni3N8
Pm
1.00 · 6.3%
Nb
4.00 · 25.0%
Ni
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3962
eV/atom
Formation energy
-0.5452
eV/atom
Corrected total energy
-134.7243
eV
Raw total energy
-134.7243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5512
Total magnetisation
3.6756
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nb5N6 Ni3N Pm(NbN2)2 NiN2

Computed at

2024-10-22 18:14:08.997666

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: agm044669570).

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 agm044669570
data_agm044669570
_cell_length_a     6.49874
_cell_length_b     6.49874
_cell_length_c     6.49874
_cell_angle_alpha  57.33652
_cell_angle_beta   57.33652
_cell_angle_gamma  57.33652
_cell_volume       182.17728
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  N1 N 0.73687 0.25014 0.73687 1.00000
  N2 N 0.73687 0.73687 0.25014 1.00000
  N3 N 0.75822 0.75822 0.75822 1.00000
  N4 N 0.25014 0.73687 0.73687 1.00000
  N5 N 0.74986 0.26313 0.26313 1.00000
  N6 N 0.24178 0.24178 0.24178 1.00000
  N7 N 0.26313 0.26313 0.74986 1.00000
  N8 N 0.26313 0.74986 0.26313 1.00000
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