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PmNp3(NbN3)2

Alexandria ALEX

Alex-ID: agm044472777 · Space group: C2/m (#12)

Basic Information

Formula
PmNp3(NbN3)2
Alex-ID
agm044472777
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.45
ų
Cell a
7.4818
Å
Cell b
7.4818
Å
Cell c
6.6697
Å
α angle
77.88
°
β angle
77.88
°
γ angle
26.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNp3(NbN3)2
Pm
1.00 · 8.3%
Np
3.00 · 25.0%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-1.3312
eV/atom
Corrected total energy
-127.4021
eV
Raw total energy
-127.4021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
17.5063
Total magnetisation
8.4891
μB

Additional Information

Prototype ID

AB2C3D6_456_spg12

Decomposition

Pm5NpN6 Np2NbN3 PmNbN2

Computed at

2024-10-22 15:17:50.408840

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: agm044472777).

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 agm044472777
data_agm044472777
_cell_length_a     7.48180
_cell_length_b     7.48180
_cell_length_c     6.66974
_cell_angle_alpha  77.88209
_cell_angle_beta   77.88209
_cell_angle_gamma  26.10924
_cell_volume       160.44681
_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 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.83270 0.83270 0.33029 1.00000
  Np3 Np 0.16730 0.16730 0.66971 1.00000
  Nb1 Nb 0.82893 0.82893 0.84309 1.00000
  Nb2 Nb 0.17107 0.17107 0.15691 1.00000
  N1 N 0.32589 0.32589 0.60365 1.00000
  N2 N 0.66908 0.66908 0.92252 1.00000
  N3 N 0.67411 0.67411 0.39635 1.00000
  N4 N 0.00921 0.00921 0.22494 1.00000
  N5 N 0.99079 0.99079 0.77506 1.00000
  N6 N 0.33092 0.33092 0.07748 1.00000
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