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Pr(Bi3Rh)4

Alexandria ALEX

Alex-ID: agm003591069 · Space group: Im-3 (#204)

Basic Information

Formula
Pr(Bi3Rh)4
Alex-ID
agm003591069
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
478.23
ų
Cell a
8.5327
Å
Cell b
8.5327
Å
Cell c
8.5327
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Bi3Rh)4
Pr
1.00 · 5.9%
Bi
12.00 · 70.6%
Rh
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.2333
eV/atom
Corrected total energy
-84.7268
eV
Raw total energy
-84.7268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Bi4Rh PrBi2 Bi2Rh

Computed at

2022-04-04 02:10:28.524138

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: agm003591069).

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 agm003591069
data_agm003591069
_cell_length_a     8.53268
_cell_length_b     8.53268
_cell_length_c     8.53268
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       478.22733
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.84087 0.33316 0.17402 1.00000
  Bi2 Bi 0.33315 0.49229 0.15913 1.00000
  Bi3 Bi 0.82598 0.15913 0.66684 1.00000
  Bi4 Bi 0.33316 0.17402 0.84087 1.00000
  Bi5 Bi 0.17402 0.84087 0.33316 1.00000
  Bi6 Bi 0.66685 0.50771 0.84087 1.00000
  Bi7 Bi 0.49229 0.15913 0.33315 1.00000
  Bi8 Bi 0.50771 0.84087 0.66685 1.00000
  Bi9 Bi 0.66684 0.82598 0.15913 1.00000
  Bi10 Bi 0.84087 0.66684 0.50771 1.00000
  Bi11 Bi 0.15913 0.33316 0.49229 1.00000
  Bi12 Bi 0.15913 0.66685 0.82598 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.00000 0.00000 0.50000 1.00000
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