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Pr2Sm2Bi3

Alexandria ALEX

Alex-ID: agm005560366 · Space group: I2_13 (#199)

Basic Information

Formula
Pr2Sm2Bi3
Alex-ID
agm005560366
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
452.53
ų
Cell a
8.3770
Å
Cell b
8.3770
Å
Cell c
8.3770
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm2Bi3
Pr
4.00 · 28.6%
Sm
4.00 · 28.6%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.8197
eV/atom
Corrected total energy
-72.7907
eV
Raw total energy
-72.7907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2798
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

Pr3SmBi4 Pr3Sm2Bi3 Sm5Bi3

Computed at

2023-06-09 16:40:33.678870

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: agm005560366).

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 agm005560366
data_agm005560366
_cell_length_a     8.37700
_cell_length_b     8.37700
_cell_length_c     8.37700
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       452.52641
_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 0.35318 0.50000 1.00000
  Pr2 Pr 1.00000 1.00000 0.35318 1.00000
  Pr3 Pr 0.64682 0.14682 0.14682 1.00000
  Pr4 Pr 0.85318 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.85998 1.00000
  Sm2 Sm 0.50000 0.85998 0.50000 1.00000
  Sm3 Sm 0.14002 0.64002 0.64002 1.00000
  Sm4 Sm 0.35998 0.50000 1.00000 1.00000
  Bi1 Bi 0.75000 0.62953 0.37953 1.00000
  Bi2 Bi 0.25000 0.87047 0.12047 1.00000
  Bi3 Bi 0.62047 0.75000 0.87047 1.00000
  Bi4 Bi 0.87953 0.25000 0.62953 1.00000
  Bi5 Bi 0.37047 0.12047 0.75000 1.00000
  Bi6 Bi 0.12953 0.37953 0.25000 1.00000
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