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Sm6Ho2Th3

Alexandria ALEX

Alex-ID: agm005595693 · Space group: R-3m (#166)

Basic Information

Formula
Sm6Ho2Th3
Alex-ID
agm005595693
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
360.54
ų
Cell a
3.5959
Å
Cell b
3.5959
Å
Cell c
32.2641
Å
α angle
86.81
°
β angle
86.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Ho2Th3
Sm
6.00 · 54.5%
Ho
2.00 · 18.2%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
0.0366
eV/atom
Corrected total energy
-59.3628
eV
Raw total energy
-59.3627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
16.9526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_170_spg166

Decomposition

HoTh Sm SmTh4

Computed at

2023-06-14 21:59:05.450372

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: agm005595693).

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 agm005595693
data_agm005595693
_cell_length_a     3.59587
_cell_length_b     3.59587
_cell_length_c     32.26415
_cell_angle_alpha  86.80551
_cell_angle_beta   86.80551
_cell_angle_gamma  60.00000
_cell_volume       360.54368
_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 0.90956 0.90956 0.27132 1.00000
  Sm2 Sm 0.09044 0.09044 0.72868 1.00000
  Sm3 Sm 0.81781 0.81781 0.54655 1.00000
  Sm4 Sm 0.18219 0.18219 0.45345 1.00000
  Sm5 Sm 0.63645 0.63645 0.09066 1.00000
  Sm6 Sm 0.36355 0.36355 0.90934 1.00000
  Ho1 Ho 0.54539 0.54539 0.36384 1.00000
  Ho2 Ho 0.45461 0.45461 0.63616 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.72738 0.72738 0.81787 1.00000
  Th3 Th 0.27262 0.27262 0.18213 1.00000
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