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Pm2Pu3N4

Alexandria ALEX

Alex-ID: agm005690862 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pu3N4
Alex-ID
agm005690862
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.99
ų
Cell a
3.5353
Å
Cell b
6.1432
Å
Cell c
7.9032
Å
α angle
75.47
°
β angle
77.08
°
γ angle
73.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pu3N4
Pm
2.00 · 22.2%
Pu
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-1.2895
eV/atom
Corrected total energy
-95.9126
eV
Raw total energy
-95.9126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
16.3943
Total magnetisation
16.1932
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

PmPuN2 Pu

Computed at

2023-06-30 21:06:59.588283

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: agm005690862).

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 agm005690862
data_agm005690862
_cell_length_a     3.53528
_cell_length_b     6.14323
_cell_length_c     7.90319
_cell_angle_alpha  75.46934
_cell_angle_beta   77.07582
_cell_angle_gamma  73.27742
_cell_volume       156.98658
_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 0.60467 0.17904 0.61163 1.00000
  Pm2 Pm 0.39533 0.82096 0.38837 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.20385 0.40067 0.19162 1.00000
  Pu3 Pu 0.79615 0.59933 0.80838 1.00000
  N1 N 0.79863 0.10960 0.29314 1.00000
  N2 N 0.20137 0.89040 0.70686 1.00000
  N3 N 0.39075 0.30069 0.91780 1.00000
  N4 N 0.60925 0.69931 0.08220 1.00000
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