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Sm2Th5Sc4

Alexandria ALEX

Alex-ID: agm005643243 · Space group: P2/m (#10)

Basic Information

Formula
Sm2Th5Sc4
Alex-ID
agm005643243
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
332.30
ų
Cell a
3.3575
Å
Cell b
11.5440
Å
Cell c
14.4999
Å
α angle
143.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Th5Sc4
Sm
2.00 · 18.2%
Th
5.00 · 45.5%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
0.1717
eV/atom
Corrected total energy
-69.9965
eV
Raw total energy
-69.9965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
18.1851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_896_spg10

Decomposition

Sm SmTh4 Sc

Computed at

2023-06-22 13:57:44.458061

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: agm005643243).

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 agm005643243
data_agm005643243
_cell_length_a     3.35746
_cell_length_b     11.54401
_cell_length_c     14.49987
_cell_angle_alpha  143.75206
_cell_angle_beta   89.99959
_cell_angle_gamma  90.00026
_cell_volume       332.29599
_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 0.00001 0.02631 0.64015 1.00000
  Sm2 Sm 0.99999 0.97369 0.35985 1.00000
  Th1 Th 1.00000 0.57791 0.27226 1.00000
  Th2 Th 0.00000 0.22442 0.19337 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 1.00000 0.77558 0.80663 1.00000
  Th5 Th 0.00000 0.42209 0.72774 1.00000
  Sc1 Sc 0.50000 0.67451 0.54032 1.00000
  Sc2 Sc 0.50000 0.15761 0.92963 1.00000
  Sc3 Sc 0.50000 0.32549 0.45968 1.00000
  Sc4 Sc 0.50000 0.84239 0.07037 1.00000
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