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Pr8Sm2Th

Alexandria ALEX

Alex-ID: agm005993550 · Space group: C2/m (#12)

Basic Information

Formula
Pr8Sm2Th
Alex-ID
agm005993550
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.39
ų
Cell a
5.2125
Å
Cell b
8.2574
Å
Cell c
9.7565
Å
α angle
104.70
°
β angle
105.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Sm2Th
Pr
8.00 · 72.7%
Sm
2.00 · 18.2%
Th
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-54.7473
eV
Raw total energy
-54.7473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
17.6209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

SmTh4 Pr PrSm4

Computed at

2023-09-29 16:36:45

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: agm005993550).

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 agm005993550
data_agm005993550
_cell_length_a     5.21254
_cell_length_b     8.25740
_cell_length_c     9.75648
_cell_angle_alpha  104.70046
_cell_angle_beta   105.49371
_cell_angle_gamma  89.99999
_cell_volume       390.39460
_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 0.59110 0.45046 0.18220 1.00000
  Pr2 Pr 0.32010 0.09016 0.64021 1.00000
  Pr3 Pr 0.13459 0.17992 0.26917 1.00000
  Pr4 Pr 0.04457 0.73443 0.08914 1.00000
  Pr5 Pr 0.86541 0.82008 0.73083 1.00000
  Pr6 Pr 0.67990 0.90984 0.35979 1.00000
  Pr7 Pr 0.40890 0.54954 0.81780 1.00000
  Pr8 Pr 0.95543 0.26557 0.91086 1.00000
  Sm1 Sm 0.22772 0.63551 0.45544 1.00000
  Sm2 Sm 0.77228 0.36449 0.54456 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
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