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Ba2Pu(InBi2)2

Alexandria ALEX

Alex-ID: agm004564682 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Pu(InBi2)2
Alex-ID
agm004564682
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.06
ų
Cell a
5.0531
Å
Cell b
7.7963
Å
Cell c
8.8071
Å
α angle
107.24
°
β angle
106.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pu(InBi2)2
Ba
2.00 · 22.2%
Pu
1.00 · 11.1%
In
2.00 · 22.2%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.4843
eV/atom
Corrected total energy
-43.5997
eV
Raw total energy
-43.5997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
16.5409
Total magnetisation
5.4417
μB

Additional Information

Prototype ID

AB2C2D4_211_spg12

Decomposition

Ba2Bi3 PuIn2Bi

Computed at

2022-06-19 14:44:10.284969

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: agm004564682).

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 agm004564682
data_agm004564682
_cell_length_a     5.05306
_cell_length_b     7.79626
_cell_length_c     8.80711
_cell_angle_alpha  107.24341
_cell_angle_beta   106.67088
_cell_angle_gamma  90.00000
_cell_volume       316.05942
_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 0.13334 0.61978 0.26668 1.00000
  Ba2 Ba 0.86666 0.38022 0.73332 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  In1 In 0.65093 0.98634 0.30186 1.00000
  In2 In 0.34907 0.01366 0.69814 1.00000
  Bi1 Bi 0.20393 0.21268 0.40785 1.00000
  Bi2 Bi 0.79607 0.78732 0.59215 1.00000
  Bi3 Bi 0.47275 0.71289 0.94551 1.00000
  Bi4 Bi 0.52725 0.28711 0.05449 1.00000
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