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PuAsBrO6

Alexandria ALEX

Alex-ID: agm005068645 · Space group: Imma (#74)

Basic Information

Formula
PuAsBrO6
Alex-ID
agm005068645
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
289.81
ų
Cell a
6.8634
Å
Cell b
8.4763
Å
Cell c
7.3861
Å
α angle
125.02
°
β angle
117.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAsBrO6
Pu
2.00 · 11.1%
As
2.00 · 11.1%
Br
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
-1.8450
eV/atom
Corrected total energy
-134.0170
eV
Raw total energy
-125.5895
eV

Electronic Structure

Indirect band gap
0.0005
eV
Direct band gap
0.0117
eV
DOS at Fermi level
9.6054
Total magnetisation
3.9999
μB

Additional Information

Prototype ID

ABCD6_544_spg74

Decomposition

Br2O PuO3 As2O5

Computed at

2022-08-09 07:03:08.295183

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: agm005068645).

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 agm005068645
data_agm005068645
_cell_length_a     6.86340
_cell_length_b     8.47626
_cell_length_c     7.38611
_cell_angle_alpha  125.01548
_cell_angle_beta   117.68537
_cell_angle_gamma  90.00000
_cell_volume       289.80902
_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 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.78997 0.53997 0.57995 1.00000
  Br2 Br 0.21003 0.46003 0.42005 1.00000
  O1 O 0.39433 0.64433 0.78865 1.00000
  O2 O 0.81687 0.06687 0.63375 1.00000
  O3 O 0.82005 0.02925 0.24340 1.00000
  O4 O 0.42335 0.71415 0.24340 1.00000
  O5 O 0.42335 0.02925 0.24340 1.00000
  O6 O 0.82005 0.71415 0.24340 1.00000
  O7 O 0.60567 0.35567 0.21135 1.00000
  O8 O 0.18313 0.93313 0.36625 1.00000
  O9 O 0.17995 0.97075 0.75660 1.00000
  O10 O 0.57665 0.28585 0.75660 1.00000
  O11 O 0.57665 0.97075 0.75660 1.00000
  O12 O 0.17995 0.28585 0.75660 1.00000
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