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Pr2ThBi3

Alexandria ALEX

Alex-ID: agm017242069 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pr2ThBi3
Alex-ID
agm017242069
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
839.51
ų
Cell a
6.5466
Å
Cell b
9.2368
Å
Cell c
13.8831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ThBi3
Pr
8.00 · 33.3%
Th
4.00 · 16.7%
Bi
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.8429
eV/atom
Corrected total energy
-134.7616
eV
Raw total energy
-134.7616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
9.4219
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_35_spg14

Decomposition

Pr2ThBi3

Computed at

2025-01-21 19:09:01

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: agm017242069).

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 agm017242069
data_agm017242069
_cell_length_a     6.54661
_cell_length_b     9.23685
_cell_length_c     13.88310
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       839.51154
_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
  Pr1 Pr 0.25000 0.37499 0.24835 1.00000
  Pr2 Pr 0.25000 0.87499 0.25165 1.00000
  Pr3 Pr 0.25000 0.37611 0.91709 1.00000
  Pr4 Pr 0.25000 0.87611 0.58291 1.00000
  Pr5 Pr 0.75000 0.12389 0.41709 1.00000
  Pr6 Pr 0.75000 0.62389 0.08291 1.00000
  Pr7 Pr 0.75000 0.12501 0.74835 1.00000
  Pr8 Pr 0.75000 0.62501 0.75165 1.00000
  Th1 Th 0.25000 0.37459 0.58427 1.00000
  Th2 Th 0.25000 0.87459 0.91573 1.00000
  Th3 Th 0.75000 0.12541 0.08427 1.00000
  Th4 Th 0.75000 0.62541 0.41573 1.00000
  Bi1 Bi 0.25000 0.12292 0.08250 1.00000
  Bi2 Bi 0.25000 0.62292 0.41750 1.00000
  Bi3 Bi 0.25000 0.12832 0.41803 1.00000
  Bi4 Bi 0.25000 0.62832 0.08197 1.00000
  Bi5 Bi 0.25000 0.12503 0.75000 1.00000
  Bi6 Bi 0.25000 0.62503 0.75000 1.00000
  Bi7 Bi 0.75000 0.37497 0.25000 1.00000
  Bi8 Bi 0.75000 0.87497 0.25000 1.00000
  Bi9 Bi 0.75000 0.37168 0.91803 1.00000
  Bi10 Bi 0.75000 0.87168 0.58197 1.00000
  Bi11 Bi 0.75000 0.37708 0.58250 1.00000
  Bi12 Bi 0.75000 0.87708 0.91750 1.00000
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