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PaNb7N8

Alexandria ALEX

Alex-ID: agm045740132 · Space group: Fm-3m (#225)

Basic Information

Formula
PaNb7N8
Alex-ID
agm045740132
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
184.30
ų
Cell a
6.3877
Å
Cell b
6.3877
Å
Cell c
6.3877
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNb7N8
Pa
1.00 · 6.3%
Nb
7.00 · 43.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1690
eV/atom
Formation energy
-1.1965
eV/atom
Corrected total energy
-162.7504
eV
Raw total energy
-162.7504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.1026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

PaNbN2 NbN

Computed at

2024-08-08 02:59:48.523889

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: agm045740132).

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 agm045740132
data_agm045740132
_cell_length_a     6.38770
_cell_length_b     6.38770
_cell_length_c     6.38770
_cell_angle_alpha  60.00009
_cell_angle_beta   60.00009
_cell_angle_gamma  60.00009
_cell_volume       184.29713
_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
  Pa1 Pa 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
  Nb5 Nb 0.50000 0.50000 0.00000 1.00000
  Nb6 Nb 0.50000 0.00000 0.50000 1.00000
  Nb7 Nb 0.00000 0.50000 0.50000 1.00000
  N1 N 0.74077 0.25924 0.74077 1.00000
  N2 N 0.74077 0.74077 0.25924 1.00000
  N3 N 0.74998 0.74998 0.74998 1.00000
  N4 N 0.25924 0.74077 0.74077 1.00000
  N5 N 0.74076 0.25923 0.25923 1.00000
  N6 N 0.25002 0.25002 0.25002 1.00000
  N7 N 0.25923 0.25923 0.74076 1.00000
  N8 N 0.25923 0.74076 0.25923 1.00000
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