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PmPuNiN3

Alexandria ALEX

Alex-ID: agm005039628 · Space group: P2_1/m (#11)

Basic Information

Formula
PmPuNiN3
Alex-ID
agm005039628
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
170.98
ų
Cell a
3.4109
Å
Cell b
7.0524
Å
Cell c
7.2229
Å
α angle
100.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPuNiN3
Pm
2.00 · 16.7%
Pu
2.00 · 16.7%
Ni
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-1.0150
eV/atom
Corrected total energy
-109.6280
eV
Raw total energy
-109.6280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
12.2406
Total magnetisation
6.5018
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

PmN Pu2N3 Ni3N NiN2

Computed at

2022-07-09 01:47:04.564527

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: agm005039628).

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 agm005039628
data_agm005039628
_cell_length_a     3.41088
_cell_length_b     7.05242
_cell_length_c     7.22295
_cell_angle_alpha  100.24963
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.97506
_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 0.25000 0.17420 0.21017 1.00000
  Pm2 Pm 0.75000 0.82580 0.78983 1.00000
  Pu1 Pu 0.25000 0.66058 0.17378 1.00000
  Pu2 Pu 0.75000 0.33942 0.82622 1.00000
  Ni1 Ni 0.25000 0.09620 0.57866 1.00000
  Ni2 Ni 0.75000 0.90380 0.42134 1.00000
  N1 N 0.75000 0.87057 0.13814 1.00000
  N2 N 0.25000 0.12943 0.86186 1.00000
  N3 N 0.25000 0.81131 0.50385 1.00000
  N4 N 0.75000 0.18869 0.49615 1.00000
  N5 N 0.75000 0.42834 0.13987 1.00000
  N6 N 0.25000 0.57166 0.86013 1.00000
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