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PmPu3(PaN3)2

Alexandria ALEX

Alex-ID: agm004622158 · Space group: C2/m (#12)

Basic Information

Formula
PmPu3(PaN3)2
Alex-ID
agm004622158
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.03
ų
Cell a
6.1064
Å
Cell b
6.1064
Å
Cell c
6.0796
Å
α angle
99.66
°
β angle
99.66
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPu3(PaN3)2
Pm
1.00 · 8.3%
Pu
3.00 · 25.0%
Pa
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.6239
eV/atom
Corrected total energy
-133.9453
eV
Raw total energy
-133.9452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.5964
Total magnetisation
15.8311
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

PuPaN2 Pm2PaN3 PuN

Computed at

2022-06-28 08:13:32.051489

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: agm004622158).

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 agm004622158
data_agm004622158
_cell_length_a     6.10640
_cell_length_b     6.10640
_cell_length_c     6.07961
_cell_angle_alpha  99.65645
_cell_angle_beta   99.65645
_cell_angle_gamma  119.96346
_cell_volume       185.02909
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.16412 0.83588 0.50000 1.00000
  Pu2 Pu 0.83588 0.16412 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.33295 0.66705 0.00000 1.00000
  Pa2 Pa 0.66705 0.33295 0.00000 1.00000
  N1 N 0.91858 0.56894 0.75708 1.00000
  N2 N 0.72973 0.72973 0.24024 1.00000
  N3 N 0.08142 0.43106 0.24292 1.00000
  N4 N 0.56894 0.91858 0.75708 1.00000
  N5 N 0.27027 0.27027 0.75976 1.00000
  N6 N 0.43106 0.08142 0.24292 1.00000
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