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Pm8Nd3Pu

Alexandria ALEX

Alex-ID: agm006014472 · Space group: I-42m (#121)

Basic Information

Formula
Pm8Nd3Pu
Alex-ID
agm006014472
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
447.61
ų
Cell a
8.4898
Å
Cell b
8.4898
Å
Cell c
8.4898
Å
α angle
94.38
°
β angle
117.50
°
γ angle
117.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Nd3Pu
Pm
8.00 · 66.7%
Nd
3.00 · 25.0%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.5192
eV/atom
Formation energy
0.5166
eV/atom
Corrected total energy
-60.4544
eV
Raw total energy
-60.4544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
18.1643
Total magnetisation
4.7478
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

Pm Pm2Nd Pu

Computed at

2023-09-08 13:05:17.782623

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: agm006014472).

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 agm006014472
data_agm006014472
_cell_length_a     8.48983
_cell_length_b     8.48981
_cell_length_c     8.48983
_cell_angle_alpha  94.38392
_cell_angle_beta   117.50219
_cell_angle_gamma  117.50211
_cell_volume       447.61203
_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 0.46738 0.20867 0.20867 1.00000
  Pm2 Pm 0.53262 0.74129 0.74129 1.00000
  Pm3 Pm 1.00000 0.79133 0.25871 1.00000
  Pm4 Pm 1.00000 0.25871 0.79133 1.00000
  Pm5 Pm 0.24817 0.35992 0.35992 1.00000
  Pm6 Pm 0.75183 0.11175 0.11175 1.00000
  Pm7 Pm 0.00000 0.64008 0.88825 1.00000
  Pm8 Pm 0.00000 0.88825 0.64008 1.00000
  Nd1 Nd 0.50000 0.75000 0.25000 1.00000
  Nd2 Nd 0.50000 0.25000 0.75000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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