Navigation

HEAS Data Platform · Materials Science Database

Sm(ThMg3)2

Alexandria ALEX

Alex-ID: agm005773868 · Space group: R-3m (#166)

Basic Information

Formula
Sm(ThMg3)2
Alex-ID
agm005773868
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.11
ų
Cell a
6.2410
Å
Cell b
6.2410
Å
Cell c
6.2410
Å
α angle
94.12
°
β angle
94.12
°
γ angle
94.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(ThMg3)2
Sm
1.00 · 11.1%
Th
2.00 · 22.2%
Mg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.0089
eV/atom
Corrected total energy
-29.2162
eV
Raw total energy
-29.2162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

Sm5Mg41 SmMg3 Th

Computed at

2023-07-12 21:08:10.629974

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: agm005773868).

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 agm005773868
data_agm005773868
_cell_length_a     6.24102
_cell_length_b     6.24097
_cell_length_c     6.24098
_cell_angle_alpha  94.12307
_cell_angle_beta   94.11712
_cell_angle_gamma  94.11712
_cell_volume       241.10700
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.65906 0.65919 0.65919 1.00000
  Th2 Th 0.34094 0.34081 0.34081 1.00000
  Mg1 Mg 0.16483 0.49989 0.83513 1.00000
  Mg2 Mg 0.83517 0.16487 0.50011 1.00000
  Mg3 Mg 0.83517 0.50011 0.16487 1.00000
  Mg4 Mg 0.50000 0.16491 0.83509 1.00000
  Mg5 Mg 0.16483 0.83513 0.49989 1.00000
  Mg6 Mg 0.50000 0.83509 0.16491 1.00000
Get direct link