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LaPr(ThBi2)2

Alexandria ALEX

Alex-ID: agm030783909 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaPr(ThBi2)2
Alex-ID
agm030783909
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
281.34
ų
Cell a
8.0191
Å
Cell b
4.6342
Å
Cell c
8.0314
Å
α angle
90.00
°
β angle
109.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr(ThBi2)2
La
1.00 · 12.5%
Pr
1.00 · 12.5%
Th
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.7973
eV/atom
Corrected total energy
-46.4586
eV
Raw total energy
-46.4586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
4.8323
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

La3Pr(ThBi3)2 PrThBi2 PrTh3Bi4

Computed at

2025-01-22 18:24:38

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: agm030783909).

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 agm030783909
data_agm030783909
_cell_length_a     8.01915
_cell_length_b     4.63423
_cell_length_c     8.03145
_cell_angle_alpha  90.00000
_cell_angle_beta   109.50449
_cell_angle_gamma  90.00000
_cell_volume       281.34170
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.75228 0.00000 0.75446 1.00000
  Bi2 Bi 0.24772 0.00000 0.24554 1.00000
  Bi3 Bi 0.25047 0.50000 0.75383 1.00000
  Bi4 Bi 0.74953 0.50000 0.24617 1.00000
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