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Sm2Th4Sc5

Alexandria ALEX

Alex-ID: agm005678908 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Th4Sc5
Alex-ID
agm005678908
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.31
ų
Cell a
3.4765
Å
Cell b
10.3564
Å
Cell c
13.4627
Å
α angle
138.30
°
β angle
97.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Th4Sc5
Sm
2.00 · 18.2%
Th
4.00 · 36.4%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
0.0545
eV/atom
Corrected total energy
-70.1943
eV
Raw total energy
-70.1943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_523_spg12

Decomposition

Sm SmTh4 Sc

Computed at

2023-06-22 13:47:09.344362

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: agm005678908).

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 agm005678908
data_agm005678908
_cell_length_a     3.47655
_cell_length_b     10.35638
_cell_length_c     13.46265
_cell_angle_alpha  138.30029
_cell_angle_beta   97.41865
_cell_angle_gamma  90.00001
_cell_volume       316.31366
_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 0.59805 0.73604 0.19609 1.00000
  Sm2 Sm 0.40195 0.26396 0.80391 1.00000
  Th1 Th 0.68129 0.45478 0.36257 1.00000
  Th2 Th 0.04279 0.35457 0.08559 1.00000
  Th3 Th 0.31871 0.54522 0.63743 1.00000
  Th4 Th 0.95721 0.64543 0.91441 1.00000
  Sc1 Sc 0.13654 0.10229 0.27309 1.00000
  Sc2 Sc 0.86346 0.89771 0.72691 1.00000
  Sc3 Sc 0.22974 0.81099 0.45947 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  Sc5 Sc 0.77026 0.18901 0.54053 1.00000
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