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Pr3Sm2Th

Alexandria ALEX

Alex-ID: agm014590965 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Sm2Th
Alex-ID
agm014590965
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.88
ų
Cell a
9.6876
Å
Cell b
9.6876
Å
Cell c
10.3559
Å
α angle
57.72
°
β angle
122.28
°
γ angle
148.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm2Th
Pr
6.00 · 50.0%
Sm
4.00 · 33.3%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
0.0527
eV/atom
Corrected total energy
-61.8105
eV
Raw total energy
-61.8105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
20.6675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4742_spg15

Decomposition

SmTh4 Pr PrSm4

Computed at

2025-04-14 06:02:03

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: agm014590965).

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 agm014590965
data_agm014590965
_cell_length_a     9.68759
_cell_length_b     9.68759
_cell_length_c     10.35586
_cell_angle_alpha  57.71593
_cell_angle_beta   122.28407
_cell_angle_gamma  148.89322
_cell_volume       417.87675
_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 0.91811 0.08189 0.79718 1.00000
  Pr2 Pr 0.08189 0.91811 0.20282 1.00000
  Pr3 Pr 0.41816 0.58184 0.54511 1.00000
  Pr4 Pr 0.58184 0.41816 0.45489 1.00000
  Pr5 Pr 0.24868 0.75132 0.12146 1.00000
  Pr6 Pr 0.75132 0.24868 0.87854 1.00000
  Sm1 Sm 0.08310 0.91690 0.71394 1.00000
  Sm2 Sm 0.91690 0.08310 0.28606 1.00000
  Sm3 Sm 0.25279 0.74721 0.63045 1.00000
  Sm4 Sm 0.74721 0.25279 0.36955 1.00000
  Th1 Th 0.58078 0.41922 0.95842 1.00000
  Th2 Th 0.41922 0.58078 0.04158 1.00000
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