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La(PrBi)3

Alexandria ALEX

Alex-ID: agm005977845 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
La(PrBi)3
Alex-ID
agm005977845
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
941.15
ų
Cell a
9.7998
Å
Cell b
9.7998
Å
Cell c
9.7998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PrBi)3
La
4.00 · 14.3%
Pr
12.00 · 42.9%
Bi
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.8631
eV/atom
Corrected total energy
-147.8549
eV
Raw total energy
-147.8549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.2745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_75_spg198

Decomposition

La3PrBi4 LaPr3Bi4 Pr5Bi3

Computed at

2023-08-06 03:42:08.430281

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: agm005977845).

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 agm005977845
data_agm005977845
_cell_length_a     9.79984
_cell_length_b     9.79984
_cell_length_c     9.79984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       941.14611
_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
  La1 La 0.07104 0.57104 0.92896 1.00000
  La2 La 0.92896 0.07104 0.57104 1.00000
  La3 La 0.42896 0.42896 0.42896 1.00000
  La4 La 0.57104 0.92896 0.07104 1.00000
  Pr1 Pr 0.82037 0.32037 0.17963 1.00000
  Pr2 Pr 0.92819 0.92819 0.92819 1.00000
  Pr3 Pr 0.82055 0.67945 0.32055 1.00000
  Pr4 Pr 0.17963 0.82037 0.32037 1.00000
  Pr5 Pr 0.17945 0.17945 0.17945 1.00000
  Pr6 Pr 0.32055 0.82055 0.67945 1.00000
  Pr7 Pr 0.07181 0.42819 0.57181 1.00000
  Pr8 Pr 0.32037 0.17963 0.82037 1.00000
  Pr9 Pr 0.67945 0.32055 0.82055 1.00000
  Pr10 Pr 0.67963 0.67963 0.67963 1.00000
  Pr11 Pr 0.57181 0.07181 0.42819 1.00000
  Pr12 Pr 0.42819 0.57181 0.07181 1.00000
  Bi1 Bi 0.74864 0.62316 0.00007 1.00000
  Bi2 Bi 0.87684 0.99993 0.24864 1.00000
  Bi3 Bi 0.00007 0.74864 0.62316 1.00000
  Bi4 Bi 0.12316 0.49993 0.25136 1.00000
  Bi5 Bi 0.25136 0.12316 0.49993 1.00000
  Bi6 Bi 0.24864 0.87684 0.99993 1.00000
  Bi7 Bi 0.99993 0.24864 0.87684 1.00000
  Bi8 Bi 0.37684 0.50007 0.75136 1.00000
  Bi9 Bi 0.49993 0.25136 0.12316 1.00000
  Bi10 Bi 0.62316 0.00007 0.74864 1.00000
  Bi11 Bi 0.75136 0.37684 0.50007 1.00000
  Bi12 Bi 0.50007 0.75136 0.37684 1.00000
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