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PuBr3

Alexandria ALEX

Alex-ID: agm005265271 · Space group: Cmcm (#63)

Basic Information

Formula
PuBr3
Alex-ID
agm005265271
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
265.36
ų
Cell a
7.4128
Å
Cell b
7.4128
Å
Cell c
9.1903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBr3
Br
6.00 · 75.0%
Pu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-1.5060
eV/atom
Corrected total energy
-50.7488
eV
Raw total energy
-50.7488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
21.8250
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB3_25_spg63

Decomposition

PuBr3

Computed at

2022-12-01 20:16:07

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: agm005265271).

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 agm005265271
data_agm005265271
_cell_length_a     7.41279
_cell_length_b     7.41279
_cell_length_c     9.19031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.30120
_cell_volume       265.35562
_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
  Br1 Br 0.65642 0.34358 0.43169 1.00000
  Br2 Br 0.34358 0.65642 0.56831 1.00000
  Br3 Br 0.09551 0.90449 0.75000 1.00000
  Br4 Br 0.90449 0.09551 0.25000 1.00000
  Br5 Br 0.65642 0.34358 0.06831 1.00000
  Br6 Br 0.34358 0.65642 0.93169 1.00000
  Pu1 Pu 0.26096 0.73904 0.25000 1.00000
  Pu2 Pu 0.73904 0.26096 0.75000 1.00000
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