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LaPu2ThBi4

Alexandria ALEX

Alex-ID: agm004849367 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaPu2ThBi4
Alex-ID
agm004849367
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
275.81
ų
Cell a
4.6117
Å
Cell b
7.9389
Å
Cell c
7.9939
Å
α angle
70.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPu2ThBi4
La
1.00 · 12.5%
Pu
2.00 · 25.0%
Th
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.6009
eV/atom
Corrected total energy
-61.3451
eV
Raw total energy
-61.3451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.4292
Total magnetisation
10.8741
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

La7ThBi8 Pu4Bi3 PuBi Th3Bi4

Computed at

2022-07-16 19:02:53.899524

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: agm004849367).

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 agm004849367
data_agm004849367
_cell_length_a     4.61170
_cell_length_b     7.93887
_cell_length_c     7.99392
_cell_angle_alpha  70.45588
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       275.80830
_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 1.00000 1.00000
  Pu1 Pu 0.00000 0.00000 1.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Bi1 Bi 0.00000 0.75713 0.74414 1.00000
  Bi2 Bi 1.00000 0.24287 0.25586 1.00000
  Bi3 Bi 0.50000 0.75493 0.25135 1.00000
  Bi4 Bi 0.50000 0.24507 0.74864 1.00000
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