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Pr2Sm5Th2

Alexandria ALEX

Alex-ID: agm005565637 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm5Th2
Alex-ID
agm005565637
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.18
ų
Cell a
3.5182
Å
Cell b
8.0748
Å
Cell c
13.1788
Å
α angle
118.82
°
β angle
97.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm5Th2
Pr
2.00 · 22.2%
Sm
5.00 · 55.6%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2584
eV/atom
Formation energy
0.2537
eV/atom
Corrected total energy
-45.7468
eV
Raw total energy
-45.7468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_540_spg12

Decomposition

SmTh4 Pr PrSm4

Computed at

2023-06-03 05:50:43.655930

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: agm005565637).

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 agm005565637
data_agm005565637
_cell_length_a     3.51823
_cell_length_b     8.07480
_cell_length_c     13.17885
_cell_angle_alpha  118.82495
_cell_angle_beta   97.67074
_cell_angle_gamma  90.00001
_cell_volume       324.17918
_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 0.82359 0.79153 0.64717 1.00000
  Pr2 Pr 0.17641 0.20847 0.35283 1.00000
  Sm1 Sm 0.69219 0.83585 0.38437 1.00000
  Sm2 Sm 0.30781 0.16415 0.61563 1.00000
  Sm3 Sm 0.91071 0.55066 0.82142 1.00000
  Sm4 Sm 0.08929 0.44934 0.17858 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.55244 0.74702 0.10488 1.00000
  Th2 Th 0.44756 0.25298 0.89512 1.00000
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