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BaPu2Br6

Alexandria ALEX

Alex-ID: agm005662687 · Space group: C2/c (#15)

Basic Information

Formula
BaPu2Br6
Alex-ID
agm005662687
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
662.27
ų
Cell a
7.7676
Å
Cell b
9.8520
Å
Cell c
9.8520
Å
α angle
74.81
°
β angle
70.80
°
γ angle
70.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPu2Br6
Ba
2.00 · 11.1%
Pu
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-1.6472
eV/atom
Corrected total energy
-110.8969
eV
Raw total energy
-110.8969
eV

Electronic Structure

Indirect band gap
0.0017
eV
Direct band gap
0.0026
eV
DOS at Fermi level
48.7588
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

AB2C6_3_spg15

Decomposition

PuBr2 BaBr2

Computed at

2023-07-06 12:42:40.049250

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: agm005662687).

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 agm005662687
data_agm005662687
_cell_length_a     7.76760
_cell_length_b     9.85199
_cell_length_c     9.85199
_cell_angle_alpha  74.80683
_cell_angle_beta   70.79513
_cell_angle_gamma  70.79513
_cell_volume       662.27268
_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
  Ba1 Ba 0.25000 0.32666 0.67334 1.00000
  Ba2 Ba 0.75000 0.67334 0.32666 1.00000
  Pu1 Pu 0.91762 0.84098 0.69138 1.00000
  Pu2 Pu 0.58238 0.30862 0.15902 1.00000
  Pu3 Pu 0.08238 0.15902 0.30862 1.00000
  Pu4 Pu 0.41762 0.69138 0.84098 1.00000
  Br1 Br 0.32746 0.67096 0.57367 1.00000
  Br2 Br 0.17254 0.42633 0.32904 1.00000
  Br3 Br 0.67254 0.32904 0.42633 1.00000
  Br4 Br 0.82746 0.57367 0.67096 1.00000
  Br5 Br 0.95056 0.89707 0.37116 1.00000
  Br6 Br 0.54944 0.62884 0.10293 1.00000
  Br7 Br 0.04944 0.10293 0.62884 1.00000
  Br8 Br 0.45056 0.37116 0.89707 1.00000
  Br9 Br 0.00691 0.76785 0.97923 1.00000
  Br10 Br 0.49309 0.02077 0.23215 1.00000
  Br11 Br 0.99309 0.23215 0.02077 1.00000
  Br12 Br 0.50691 0.97923 0.76785 1.00000
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