Navigation

HEAS Data Platform · Materials Science Database

Sm2Th8Sc

Alexandria ALEX

Alex-ID: agm012554745 · Space group: P-1 (#2)

Basic Information

Formula
Sm2Th8Sc
Alex-ID
agm012554745
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
349.25
ų
Cell a
6.1503
Å
Cell b
6.1907
Å
Cell c
9.3670
Å
α angle
89.57
°
β angle
96.37
°
γ angle
99.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Th8Sc
Sm
2.00 · 18.2%
Th
8.00 · 72.7%
Sc
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
0.0497
eV/atom
Corrected total energy
-74.6115
eV
Raw total energy
-74.6115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4279
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_324_spg12

Decomposition

SmTh4 Sc

Computed at

2024-06-01 15:25:59.181954

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: agm012554745).

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 agm012554745
data_agm012554745
_cell_length_a     6.15033
_cell_length_b     6.19066
_cell_length_c     9.36700
_cell_angle_alpha  89.56817
_cell_angle_beta   96.36617
_cell_angle_gamma  99.80277
_cell_volume       349.24719
_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 0.26983 0.54783 0.09207 1.00000
  Sm2 Sm 0.73017 0.45217 0.90793 1.00000
  Th1 Th 0.08947 0.17662 0.35902 1.00000
  Th2 Th 0.36265 0.72579 0.45659 1.00000
  Th3 Th 0.18171 0.35831 0.72204 1.00000
  Th4 Th 0.81829 0.64169 0.27796 1.00000
  Th5 Th 0.63735 0.27421 0.54341 1.00000
  Th6 Th 0.91053 0.82338 0.64098 1.00000
  Th7 Th 0.45355 0.91078 0.81803 1.00000
  Th8 Th 0.54645 0.08922 0.18197 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Get direct link