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Pr2SmThBi5

Alexandria ALEX

Alex-ID: agm005175258 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr2SmThBi5
Alex-ID
agm005175258
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
397.08
ų
Cell a
5.7395
Å
Cell b
5.7395
Å
Cell c
12.0538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmThBi5
Pr
2.00 · 22.2%
Sm
1.00 · 11.1%
Th
1.00 · 11.1%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.8195
eV/atom
Formation energy
0.0088
eV/atom
Corrected total energy
-41.0392
eV
Raw total energy
-41.0392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.8780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

Pr3SmBi4 PrSm3Bi4 ThBi2

Computed at

2023-01-17 21:49:10.747627

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: agm005175258).

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 agm005175258
data_agm005175258
_cell_length_a     5.73954
_cell_length_b     5.73954
_cell_length_c     12.05383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.08157
_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 0.50000 0.50000 0.27666 1.00000
  Pr2 Pr 0.50000 0.50000 0.72334 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 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 0.75562 1.00000
  Bi4 Bi 0.00000 0.00000 0.24438 1.00000
  Bi5 Bi 0.50000 0.50000 0.00000 1.00000
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