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Pr4PuCl8

Alexandria ALEX

Alex-ID: agm098097175 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr4PuCl8
Alex-ID
agm098097175
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
374.52
ų
Cell a
7.8919
Å
Cell b
7.4020
Å
Cell c
7.4025
Å
α angle
60.01
°
β angle
89.98
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4PuCl8
Pr
4.00 · 30.8%
Pu
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-2.1319
eV/atom
Corrected total energy
-71.2135
eV
Raw total energy
-71.2135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
20.0633
Total magnetisation
-5.2136
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

Pr2Cl3 Pu PrCl3

Computed at

2025-06-12 21:32:47

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: agm098097175).

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 agm098097175
data_agm098097175
_cell_length_a     7.89194
_cell_length_b     7.40203
_cell_length_c     7.40250
_cell_angle_alpha  60.00811
_cell_angle_beta   89.97659
_cell_angle_gamma  89.99152
_cell_volume       374.52330
_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 0.99999 0.99996 0.00003 1.00000
  Pr2 Pr 0.00000 0.50000 0.00001 1.00000
  Pr3 Pr 0.99999 0.49999 0.49998 1.00000
  Pr4 Pr 0.00003 0.99995 0.50003 1.00000
  Pu1 Pu 0.49999 0.00011 0.99997 1.00000
  Cl1 Cl 0.26185 0.83482 0.83475 1.00000
  Cl2 Cl 0.26174 0.33042 0.83461 1.00000
  Cl3 Cl 0.24807 0.33327 0.33320 1.00000
  Cl4 Cl 0.26175 0.83469 0.33033 1.00000
  Cl5 Cl 0.73827 0.16525 0.66967 1.00000
  Cl6 Cl 0.75191 0.66668 0.66680 1.00000
  Cl7 Cl 0.73821 0.66967 0.16532 1.00000
  Cl8 Cl 0.73819 0.16519 0.16532 1.00000
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