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PrTh2ScBi5

Alexandria ALEX

Alex-ID: agm005174682 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrTh2ScBi5
Alex-ID
agm005174682
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
360.53
ų
Cell a
5.6105
Å
Cell b
5.6105
Å
Cell c
11.4536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTh2ScBi5
Pr
1.00 · 11.1%
Th
2.00 · 22.2%
Sc
1.00 · 11.1%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.9158
eV/atom
Formation energy
0.2209
eV/atom
Corrected total energy
-43.3771
eV
Raw total energy
-43.3771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

ThBi2 Th3Bi4 PrBi ScBi

Computed at

2023-01-19 13:54:11.454266

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: agm005174682).

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 agm005174682
data_agm005174682
_cell_length_a     5.61050
_cell_length_b     5.61050
_cell_length_c     11.45362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.53412
_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 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.30031 1.00000
  Th2 Th 0.50000 0.50000 0.69969 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.00000 0.00000 0.76334 1.00000
  Bi4 Bi 0.00000 0.00000 0.23666 1.00000
  Bi5 Bi 0.50000 0.50000 0.00000 1.00000
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