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Pm8Sm2Th

Alexandria ALEX

Alex-ID: agm005993638 · Space group: C2/m (#12)

Basic Information

Formula
Pm8Sm2Th
Alex-ID
agm005993638
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.65
ų
Cell a
5.1456
Å
Cell b
8.1499
Å
Cell c
9.6326
Å
α angle
104.64
°
β angle
105.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Sm2Th
Pm
8.00 · 72.7%
Sm
2.00 · 18.2%
Th
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
0.0287
eV/atom
Corrected total energy
-54.5582
eV
Raw total energy
-54.5582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
16.5598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

SmTh4 Pm PmSm2

Computed at

2023-09-29 11:31:25

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: agm005993638).

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 agm005993638
data_agm005993638
_cell_length_a     5.14559
_cell_length_b     8.14993
_cell_length_c     9.63261
_cell_angle_alpha  104.64110
_cell_angle_beta   105.49129
_cell_angle_gamma  90.00000
_cell_volume       375.65034
_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 0.59051 0.45098 0.18103 1.00000
  Pm2 Pm 0.32018 0.09122 0.64035 1.00000
  Pm3 Pm 0.13447 0.17881 0.26895 1.00000
  Pm4 Pm 0.04452 0.73367 0.08904 1.00000
  Pm5 Pm 0.86553 0.82119 0.73105 1.00000
  Pm6 Pm 0.67982 0.90878 0.35965 1.00000
  Pm7 Pm 0.40949 0.54902 0.81897 1.00000
  Pm8 Pm 0.95548 0.26633 0.91096 1.00000
  Sm1 Sm 0.22796 0.63614 0.45592 1.00000
  Sm2 Sm 0.77204 0.36386 0.54408 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
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