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Ba5PrBi5

Alexandria ALEX

Alex-ID: agm003674364 · Space group: C2/m (#12)

Basic Information

Formula
Ba5PrBi5
Alex-ID
agm003674364
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
531.83
ų
Cell a
7.0072
Å
Cell b
8.9282
Å
Cell c
9.7156
Å
α angle
106.48
°
β angle
90.00
°
γ angle
113.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5PrBi5
Ba
5.00 · 45.5%
Pr
1.00 · 9.1%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
-0.7612
eV/atom
Corrected total energy
-42.1758
eV
Raw total energy
-42.1758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
9.8527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Ba5Bi4 PrBi

Computed at

2022-04-09 09:57:37.549951

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: agm003674364).

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 agm003674364
data_agm003674364
_cell_length_a     7.00722
_cell_length_b     8.92824
_cell_length_c     9.71564
_cell_angle_alpha  106.47677
_cell_angle_beta   90.00000
_cell_angle_gamma  113.10509
_cell_volume       531.83129
_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 0.68415 0.36830 0.32178 1.00000
  Ba2 Ba 0.67352 0.34705 0.84678 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.32648 0.65295 0.15322 1.00000
  Ba5 Ba 0.31585 0.63170 0.67822 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.85132 0.70264 0.16063 1.00000
  Bi2 Bi 0.84356 0.68711 0.67974 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  Bi4 Bi 0.15644 0.31289 0.32026 1.00000
  Bi5 Bi 0.14868 0.29736 0.83937 1.00000
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