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Pr2SmThBi4

Alexandria ALEX

Alex-ID: agm079178203 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr2SmThBi4
Alex-ID
agm079178203
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
276.73
ų
Cell a
7.9751
Å
Cell b
7.9751
Å
Cell c
4.6153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmThBi4
Pr
2.00 · 25.0%
Sm
1.00 · 12.5%
Th
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.8663
eV/atom
Corrected total energy
-44.1681
eV
Raw total energy
-44.1680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

Sm3ThBi4 Pr3ThBi4

Computed at

2025-01-10 02:21:26

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: agm079178203).

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 agm079178203
data_agm079178203
_cell_length_a     7.97506
_cell_length_b     7.97506
_cell_length_c     4.61534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.48706
_cell_volume       276.72767
_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 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.24876 0.24876 0.50000 1.00000
  Bi2 Bi 0.75124 0.75124 0.50000 1.00000
  Bi3 Bi 0.24982 0.75018 0.00000 1.00000
  Bi4 Bi 0.75018 0.24982 0.00000 1.00000
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