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Pu4MgBr8

Alexandria ALEX

Alex-ID: agm097601335 · Space group: P-3m1 (#164)

Basic Information

Formula
Pu4MgBr8
Alex-ID
agm097601335
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
475.88
ų
Cell a
8.8070
Å
Cell b
8.8070
Å
Cell c
7.0641
Å
α angle
90.17
°
β angle
89.83
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4MgBr8
Pu
4.00 · 30.8%
Mg
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
-1.1737
eV/atom
Corrected total energy
-87.5635
eV
Raw total energy
-87.5635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
49.8046
Total magnetisation
-12.2116
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

MgBr2 Pu PuBr2

Computed at

2025-06-16 19:52:12

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: agm097601335).

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 agm097601335
data_agm097601335
_cell_length_a     8.80702
_cell_length_b     8.80702
_cell_length_c     7.06408
_cell_angle_alpha  90.16872
_cell_angle_beta   89.83128
_cell_angle_gamma  119.71058
_cell_volume       475.88332
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.17254 0.82746 0.22234 1.00000
  Br2 Br 0.65628 0.82851 0.22545 1.00000
  Br3 Br 0.66658 0.33342 0.23344 1.00000
  Br4 Br 0.17149 0.34372 0.22545 1.00000
  Br5 Br 0.82851 0.65628 0.77455 1.00000
  Br6 Br 0.33342 0.66658 0.76656 1.00000
  Br7 Br 0.34372 0.17149 0.77455 1.00000
  Br8 Br 0.82746 0.17254 0.77766 1.00000
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