Navigation

HEAS Data Platform · Materials Science Database

PmNp2N3

Alexandria ALEX

Alex-ID: agm021003150 · Space group: C2/m (#12)

Basic Information

Formula
PmNp2N3
Alex-ID
agm021003150
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.87
ų
Cell a
6.0527
Å
Cell b
6.0527
Å
Cell c
6.0742
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNp2N3
Pm
2.00 · 16.7%
Np
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-1.4006
eV/atom
Corrected total energy
-125.7857
eV
Raw total energy
-125.7857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
24.4836
Total magnetisation
13.1489
μB

Additional Information

Prototype ID

AB2C3_1716_spg2

Decomposition

PmNpN2 NpN

Computed at

2025-04-15 07:33:34

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: agm021003150).

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 agm021003150
data_agm021003150
_cell_length_a     6.05268
_cell_length_b     6.05268
_cell_length_c     6.07418
_cell_angle_alpha  80.40772
_cell_angle_beta   99.59228
_cell_angle_gamma  60.07977
_cell_volume       181.86980
_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 0.66642 0.66642 0.50000 1.00000
  Pm2 Pm 0.33358 0.33358 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.83228 0.83228 0.00000 1.00000
  Np4 Np 0.16772 0.16772 0.00000 1.00000
  N1 N 0.77036 0.22964 0.76823 1.00000
  N2 N 0.22964 0.77036 0.23177 1.00000
  N3 N 0.08907 0.59269 0.76695 1.00000
  N4 N 0.40731 0.91093 0.76695 1.00000
  N5 N 0.59269 0.08907 0.23305 1.00000
  N6 N 0.91093 0.40731 0.23305 1.00000
Get direct link