Navigation

HEAS Data Platform · Materials Science Database

La3Pr2ThBi6

Alexandria ALEX

Alex-ID: agm033396345 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3Pr2ThBi6
Alex-ID
agm033396345
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
430.89
ų
Cell a
10.4307
Å
Cell b
10.4307
Å
Cell c
9.3395
Å
α angle
76.96
°
β angle
76.96
°
γ angle
25.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr2ThBi6
La
3.00 · 25.0%
Pr
2.00 · 16.7%
Th
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.9568
eV/atom
Corrected total energy
-66.5403
eV
Raw total energy
-66.5403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8205
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La3Pr2ThBi6

Computed at

2024-11-07 20:50:25.533987

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: agm033396345).

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 agm033396345
data_agm033396345
_cell_length_a     10.43072
_cell_length_b     10.43072
_cell_length_c     9.33948
_cell_angle_alpha  76.96300
_cell_angle_beta   76.96300
_cell_angle_gamma  25.84141
_cell_volume       430.88863
_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
  La2 La 0.16782 0.16782 0.16756 1.00000
  La3 La 0.83218 0.83218 0.83244 1.00000
  Pr1 Pr 0.16747 0.16747 0.66476 1.00000
  Pr2 Pr 0.83253 0.83253 0.33524 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.66454 0.66454 0.91652 1.00000
  Bi2 Bi 0.33316 0.33316 0.58226 1.00000
  Bi3 Bi 0.33546 0.33546 0.08348 1.00000
  Bi4 Bi 0.99959 0.99959 0.24541 1.00000
  Bi5 Bi 0.00041 0.00041 0.75459 1.00000
  Bi6 Bi 0.66684 0.66684 0.41774 1.00000
Get direct link