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La2PrBi3

Alexandria ALEX

Alex-ID: agm050837463 · Space group: Cmcm (#63)

Basic Information

Formula
La2PrBi3
Alex-ID
agm050837463
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
435.52
ų
Cell a
10.4740
Å
Cell b
10.4740
Å
Cell c
6.6208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrBi3
La
4.00 · 33.3%
Pr
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.0259
eV/atom
Corrected total energy
-64.8746
eV
Raw total energy
-64.8746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
2.2987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_259_spg63

Decomposition

La3PrBi4 LaPr3Bi4

Computed at

2024-12-05 09:40:28

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: agm050837463).

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 agm050837463
data_agm050837463
_cell_length_a     10.47405
_cell_length_b     10.47405
_cell_length_c     6.62085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15790
_cell_volume       435.52488
_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 0.75025 0.24975 0.25000 1.00000
  La2 La 0.24975 0.75025 0.75000 1.00000
  La3 La 0.41655 0.58345 0.25000 1.00000
  La4 La 0.58345 0.41655 0.75000 1.00000
  Pr1 Pr 0.08305 0.91695 0.25000 1.00000
  Pr2 Pr 0.91695 0.08305 0.75000 1.00000
  Bi1 Bi 0.75075 0.24925 0.75000 1.00000
  Bi2 Bi 0.24925 0.75075 0.25000 1.00000
  Bi3 Bi 0.58325 0.41675 0.25000 1.00000
  Bi4 Bi 0.41675 0.58325 0.75000 1.00000
  Bi5 Bi 0.08265 0.91735 0.75000 1.00000
  Bi6 Bi 0.91735 0.08265 0.25000 1.00000
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