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Sm(HoTh2)6

Alexandria ALEX

Alex-ID: agm006115745 · Space group: R-3m (#166)

Basic Information

Formula
Sm(HoTh2)6
Alex-ID
agm006115745
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
632.25
ų
Cell a
8.7207
Å
Cell b
8.7207
Å
Cell c
8.7207
Å
α angle
99.52
°
β angle
99.52
°
γ angle
99.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(HoTh2)6
Sm
1.00 · 5.3%
Ho
6.00 · 31.6%
Th
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2597
eV/atom
Formation energy
0.2465
eV/atom
Corrected total energy
-116.5799
eV
Raw total energy
-116.5799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.2565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

HoTh Th SmTh4

Computed at

2023-08-26 16:38:53.253311

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: agm006115745).

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 agm006115745
data_agm006115745
_cell_length_a     8.72073
_cell_length_b     8.72073
_cell_length_c     8.72073
_cell_angle_alpha  99.52473
_cell_angle_beta   99.52472
_cell_angle_gamma  99.52471
_cell_volume       632.25420
_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
  Ho1 Ho 0.90046 0.33944 0.90046 1.00000
  Ho2 Ho 0.90046 0.90046 0.33944 1.00000
  Ho3 Ho 0.33944 0.90046 0.90046 1.00000
  Ho4 Ho 0.09954 0.09954 0.66056 1.00000
  Ho5 Ho 0.09954 0.66056 0.09954 1.00000
  Ho6 Ho 0.66056 0.09954 0.09954 1.00000
  Th1 Th 0.75359 0.24641 0.50000 1.00000
  Th2 Th 0.35021 0.08336 0.35021 1.00000
  Th3 Th 0.35021 0.35021 0.08336 1.00000
  Th4 Th 0.91664 0.64979 0.64979 1.00000
  Th5 Th 0.64979 0.64979 0.91664 1.00000
  Th6 Th 0.64979 0.91664 0.64979 1.00000
  Th7 Th 0.50000 0.75359 0.24641 1.00000
  Th8 Th 0.24641 0.50000 0.75359 1.00000
  Th9 Th 0.24641 0.75359 0.50000 1.00000
  Th10 Th 0.50000 0.24641 0.75359 1.00000
  Th11 Th 0.75359 0.50000 0.24641 1.00000
  Th12 Th 0.08336 0.35021 0.35021 1.00000
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