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Pm3Sm8Th3

Alexandria ALEX

Alex-ID: agm005693334 · Space group: Immm (#71)

Basic Information

Formula
Pm3Sm8Th3
Alex-ID
agm005693334
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
477.08
ų
Cell a
5.6870
Å
Cell b
9.6047
Å
Cell c
9.6047
Å
α angle
89.12
°
β angle
72.77
°
γ angle
72.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm8Th3
Pm
3.00 · 21.4%
Sm
8.00 · 57.1%
Th
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1820
eV/atom
Formation energy
0.1786
eV/atom
Corrected total energy
-71.8066
eV
Raw total energy
-71.8066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5825
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B3C8_33_spg71

Decomposition

SmTh4 PmSm2 Sm

Computed at

2023-06-29 10:55:54.259305

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: agm005693334).

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 agm005693334
data_agm005693334
_cell_length_a     5.68698
_cell_length_b     9.60468
_cell_length_c     9.60468
_cell_angle_alpha  89.12460
_cell_angle_beta   72.77060
_cell_angle_gamma  72.77061
_cell_volume       477.08482
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.78217 0.21907 0.21907 1.00000
  Pm3 Pm 0.21783 0.78093 0.78093 1.00000
  Sm1 Sm 0.64044 0.10572 0.61363 1.00000
  Sm2 Sm 0.35956 0.89428 0.38637 1.00000
  Sm3 Sm 0.64044 0.61363 0.10572 1.00000
  Sm4 Sm 0.35956 0.38637 0.89428 1.00000
  Sm5 Sm 0.86214 0.75362 0.52206 1.00000
  Sm6 Sm 0.13786 0.24638 0.47794 1.00000
  Sm7 Sm 0.86214 0.52206 0.75362 1.00000
  Sm8 Sm 0.13786 0.47794 0.24638 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 1.00000 0.84753 0.15247 1.00000
  Th3 Th 0.00000 0.15247 0.84753 1.00000
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