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Pr4PuBr8

Alexandria ALEX

Alex-ID: agm097722745 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr4PuBr8
Alex-ID
agm097722745
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
424.82
ų
Cell a
8.2686
Å
Cell b
7.7017
Å
Cell c
7.7028
Å
α angle
120.00
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4PuBr8
Pr
4.00 · 30.8%
Pu
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-1.4667
eV/atom
Corrected total energy
-65.9173
eV
Raw total energy
-65.9173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
22.0334
Total magnetisation
5.4775
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

Pu PrBr2

Computed at

2025-06-20 18:02:36

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: agm097722745).

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 agm097722745
data_agm097722745
_cell_length_a     8.26857
_cell_length_b     7.70172
_cell_length_c     7.70277
_cell_angle_alpha  119.99898
_cell_angle_beta   89.98455
_cell_angle_gamma  89.99623
_cell_volume       424.81572
_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 0.00004 0.00001 0.99996 1.00000
  Pr2 Pr 0.99993 0.00001 0.50000 1.00000
  Pr3 Pr 0.00005 0.49988 0.99981 1.00000
  Pr4 Pr 0.99991 0.49998 0.50000 1.00000
  Pu1 Pu 0.50002 0.00017 0.00035 1.00000
  Br1 Br 0.73765 0.83268 0.66536 1.00000
  Br2 Br 0.73768 0.83257 0.16757 1.00000
  Br3 Br 0.74860 0.33337 0.66679 1.00000
  Br4 Br 0.73767 0.33503 0.16762 1.00000
  Br5 Br 0.26247 0.66513 0.83227 1.00000
  Br6 Br 0.25121 0.66651 0.33304 1.00000
  Br7 Br 0.26253 0.16714 0.83225 1.00000
  Br8 Br 0.26224 0.16752 0.33499 1.00000
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