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Pm2NpN3

Alexandria ALEX

Alex-ID: agm005660122 · Space group: C2/m (#12)

Basic Information

Formula
Pm2NpN3
Alex-ID
agm005660122
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.06
ų
Cell a
6.1321
Å
Cell b
6.1321
Å
Cell c
6.1559
Å
α angle
99.59
°
β angle
99.59
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NpN3
Pm
4.00 · 33.3%
Np
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.5383
eV/atom
Corrected total energy
-111.0583
eV
Raw total energy
-111.0583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
16.2450
Total magnetisation
6.0347
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

PmNpN2 Pm5NpN6

Computed at

2023-08-23 21:45:12.142595

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: agm005660122).

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 agm005660122
data_agm005660122
_cell_length_a     6.13208
_cell_length_b     6.13208
_cell_length_c     6.15589
_cell_angle_alpha  99.58699
_cell_angle_beta   99.58700
_cell_angle_gamma  119.97919
_cell_volume       189.06365
_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 0.83334 0.16666 0.50000 1.00000
  Pm2 Pm 0.33333 0.66667 0.00000 1.00000
  Pm3 Pm 0.16817 0.83183 0.50000 1.00000
  Pm4 Pm 0.49851 0.50149 0.50000 1.00000
  Np1 Np 0.00025 0.99975 1.00000 1.00000
  Np2 Np 0.66641 0.33359 0.00000 1.00000
  N1 N 0.61227 0.94560 0.77477 1.00000
  N2 N 0.05440 0.38773 0.22523 1.00000
  N3 N 0.90417 0.59101 0.77243 1.00000
  N4 N 0.25768 0.23750 0.77243 1.00000
  N5 N 0.40899 0.09583 0.22757 1.00000
  N6 N 0.76250 0.74232 0.22757 1.00000
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