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PmPuBr6

Alexandria ALEX

Alex-ID: agm005796097 · Space group: C2/m (#12)

Basic Information

Formula
PmPuBr6
Alex-ID
agm005796097
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.93
ų
Cell a
7.4983
Å
Cell b
7.4983
Å
Cell c
7.1971
Å
α angle
97.82
°
β angle
97.82
°
γ angle
122.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPuBr6
Pm
1.00 · 12.5%
Pu
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-1.6614
eV/atom
Corrected total energy
-42.4107
eV
Raw total energy
-42.4107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
9.5081
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC6_23_spg12

Decomposition

PmBr3 PuBr3

Computed at

2023-07-24 16:31:11.959499

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: agm005796097).

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 agm005796097
data_agm005796097
_cell_length_a     7.49831
_cell_length_b     7.49831
_cell_length_c     7.19713
_cell_angle_alpha  97.81964
_cell_angle_beta   97.81965
_cell_angle_gamma  122.84530
_cell_volume       325.92569
_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 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.60308 0.89686 0.75090 1.00000
  Br2 Br 0.89686 0.60308 0.75090 1.00000
  Br3 Br 0.10314 0.39692 0.24910 1.00000
  Br4 Br 0.39692 0.10314 0.24910 1.00000
  Br5 Br 0.24852 0.24852 0.74850 1.00000
  Br6 Br 0.75148 0.75148 0.25150 1.00000
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