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Pr3ThBi4

Alexandria ALEX

Alex-ID: agm046987650 · Space group: P2/c (#13)

Basic Information

Formula
Pr3ThBi4
Alex-ID
agm046987650
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
561.39
ų
Cell a
8.0118
Å
Cell b
9.2795
Å
Cell c
8.0127
Å
α angle
90.00
°
β angle
109.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3ThBi4
Pr
6.00 · 37.5%
Th
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8804
eV/atom
Corrected total energy
-88.6826
eV
Raw total energy
-88.6826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Pr3ThBi4

Computed at

2025-01-06 21:51:00

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: agm046987650).

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 agm046987650
data_agm046987650
_cell_length_a     8.01184
_cell_length_b     9.27952
_cell_length_c     8.01271
_cell_angle_alpha  90.00000
_cell_angle_beta   109.54469
_cell_angle_gamma  90.00000
_cell_volume       561.38828
_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 0.00000 0.62370 0.25000 1.00000
  Pr2 Pr 0.00000 0.37630 0.75000 1.00000
  Pr3 Pr 0.50000 0.37681 0.25000 1.00000
  Pr4 Pr 0.50000 0.87354 0.25000 1.00000
  Pr5 Pr 0.50000 0.62319 0.75000 1.00000
  Pr6 Pr 0.50000 0.12646 0.75000 1.00000
  Th1 Th 0.00000 0.12646 0.25000 1.00000
  Th2 Th 0.00000 0.87354 0.75000 1.00000
  Bi1 Bi 0.24886 0.37323 0.49814 1.00000
  Bi2 Bi 0.24721 0.12345 0.00040 1.00000
  Bi3 Bi 0.24886 0.62677 0.99814 1.00000
  Bi4 Bi 0.24721 0.87655 0.50040 1.00000
  Bi5 Bi 0.75279 0.12345 0.49960 1.00000
  Bi6 Bi 0.75114 0.37323 0.00186 1.00000
  Bi7 Bi 0.75279 0.87655 0.99960 1.00000
  Bi8 Bi 0.75114 0.62677 0.50186 1.00000
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