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Pm4Pr7Pu

Alexandria ALEX

Alex-ID: agm006094271 · Space group: P-1 (#2)

Basic Information

Formula
Pm4Pr7Pu
Alex-ID
agm006094271
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
419.60
ų
Cell a
7.3449
Å
Cell b
6.3596
Å
Cell c
13.2338
Å
α angle
76.00
°
β angle
46.09
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr7Pu
Pm
4.00 · 33.3%
Pr
7.00 · 58.3%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
0.0571
eV/atom
Corrected total energy
-66.1365
eV
Raw total energy
-66.1365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
26.8508
Total magnetisation
6.6849
μB

Additional Information

Prototype ID

AB4C7_183_spg2

Decomposition

Pm2Pr Pr Pu

Computed at

2023-08-14 19:33:06.108268

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: agm006094271).

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 agm006094271
data_agm006094271
_cell_length_a     7.34490
_cell_length_b     6.35957
_cell_length_c     13.23378
_cell_angle_alpha  75.99702
_cell_angle_beta   46.08872
_cell_angle_gamma  89.94511
_cell_volume       419.60267
_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 0.34070 0.67054 0.32950 1.00000
  Pm2 Pm 0.65930 0.32946 0.67050 1.00000
  Pm3 Pm 0.41331 0.83568 0.66962 1.00000
  Pm4 Pm 0.58669 0.16432 0.33038 1.00000
  Pr1 Pr 0.75474 0.49963 0.00011 1.00000
  Pr2 Pr 0.24526 0.50037 0.99989 1.00000
  Pr3 Pr 0.16728 0.32861 0.66864 1.00000
  Pr4 Pr 0.83272 0.67139 0.33136 1.00000
  Pr5 Pr 0.91893 0.83185 0.66500 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.08107 0.16815 0.33500 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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