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Sm2Th2Sc15

Alexandria ALEX

Alex-ID: agm003302829 · Space group: R-3m (#166)

Basic Information

Formula
Sm2Th2Sc15
Alex-ID
agm003302829
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
522.61
ų
Cell a
8.1198
Å
Cell b
8.1198
Å
Cell c
8.1198
Å
α angle
82.47
°
β angle
82.47
°
γ angle
82.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Th2Sc15
Sm
2.00 · 10.5%
Th
2.00 · 10.5%
Sc
15.00 · 78.9%

Energy & Stability

Energy above hull
0.2586
eV/atom
Formation energy
0.2575
eV/atom
Corrected total energy
-114.3715
eV
Raw total energy
-114.3715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.8660
Total magnetisation
0.0044
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Sm SmTh4 Sc

Computed at

2022-01-18 05:02:13.013715

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: agm003302829).

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 agm003302829
data_agm003302829
_cell_length_a     8.11979
_cell_length_b     8.11979
_cell_length_c     8.11979
_cell_angle_alpha  82.47002
_cell_angle_beta   82.47002
_cell_angle_gamma  82.47002
_cell_volume       522.60937
_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
  Sm1 Sm 0.11142 0.11142 0.11142 1.00000
  Sm2 Sm 0.88858 0.88858 0.88858 1.00000
  Th1 Th 0.35417 0.35417 0.35417 1.00000
  Th2 Th 0.64583 0.64583 0.64583 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.66180 0.33820 1.00000
  Sc5 Sc 0.66180 0.33820 0.00000 1.00000
  Sc6 Sc 0.33820 0.00000 0.66180 1.00000
  Sc7 Sc 0.33820 0.66180 0.00000 1.00000
  Sc8 Sc 0.66180 0.00000 0.33820 1.00000
  Sc9 Sc 0.00000 0.33820 0.66180 1.00000
  Sc10 Sc 0.18877 0.65982 0.65982 1.00000
  Sc11 Sc 0.65982 0.65982 0.18877 1.00000
  Sc12 Sc 0.65982 0.18877 0.65982 1.00000
  Sc13 Sc 0.81123 0.34018 0.34018 1.00000
  Sc14 Sc 0.34018 0.34018 0.81123 1.00000
  Sc15 Sc 0.34018 0.81123 0.34018 1.00000
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