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Pr8Ho5Pu

Alexandria ALEX

Alex-ID: agm006113370 · Space group: C2 (#5)

Basic Information

Formula
Pr8Ho5Pu
Alex-ID
agm006113370
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
487.07
ų
Cell a
8.7126
Å
Cell b
8.6702
Å
Cell c
8.7126
Å
α angle
97.01
°
β angle
118.53
°
γ angle
113.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ho5Pu
Pr
8.00 · 57.1%
Ho
5.00 · 35.7%
Pu
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2170
eV/atom
Formation energy
0.2159
eV/atom
Corrected total energy
-72.4736
eV
Raw total energy
-72.4736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
23.0957
Total magnetisation
6.1023
μB

Additional Information

Prototype ID

AB5C8_166_spg5

Decomposition

Pr2Ho7 Pr Pu

Computed at

2023-08-11 09:13:21.520247

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: agm006113370).

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 agm006113370
data_agm006113370
_cell_length_a     8.71262
_cell_length_b     8.67017
_cell_length_c     8.71263
_cell_angle_alpha  97.00862
_cell_angle_beta   118.53370
_cell_angle_gamma  113.75688
_cell_volume       487.06819
_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
  Pr1 Pr 0.07610 0.67432 0.90885 1.00000
  Pr2 Pr 0.04866 0.03286 0.61814 1.00000
  Pr3 Pr 0.81923 0.29741 0.45758 1.00000
  Pr4 Pr 0.62147 0.35933 0.91150 1.00000
  Pr5 Pr 0.55218 0.64067 0.26214 1.00000
  Pr6 Pr 0.58528 0.96713 0.01580 1.00000
  Pr7 Pr 0.23452 0.32569 0.40178 1.00000
  Pr8 Pr 0.16017 0.70258 0.52182 1.00000
  Ho1 Ho 0.95486 0.23986 0.90700 1.00000
  Ho2 Ho 0.94680 0.85853 0.16971 1.00000
  Ho3 Ho 0.66714 0.76014 0.71500 1.00000
  Ho4 Ho 0.45861 0.00000 0.45862 1.00000
  Ho5 Ho 0.31119 0.14147 0.08827 1.00000
  Pu1 Pu 0.31379 0.49999 0.81380 1.00000
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