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Sm8Ho6Cl

Alexandria ALEX

Alex-ID: agm072255461 · Space group: R-3 (#148)

Basic Information

Formula
Sm8Ho6Cl
Alex-ID
agm072255461
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
481.85
ų
Cell a
8.1653
Å
Cell b
8.1653
Å
Cell c
8.1653
Å
α angle
72.51
°
β angle
72.51
°
γ angle
72.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Ho6Cl
Sm
8.00 · 53.3%
Ho
6.00 · 40.0%
Cl
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.1627
eV/atom
Corrected total energy
-68.9532
eV
Raw total energy
-68.9532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Sm2Ho7 Sm2Cl3 Sm

Computed at

2024-10-05 19:05:25.828785

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: agm072255461).

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 agm072255461
data_agm072255461
_cell_length_a     8.16534
_cell_length_b     8.16534
_cell_length_c     8.16534
_cell_angle_alpha  72.51342
_cell_angle_beta   72.51342
_cell_angle_gamma  72.51342
_cell_volume       481.85016
_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 0.25410 0.25410 0.25410 1.00000
  Sm2 Sm 0.74590 0.74590 0.74590 1.00000
  Sm3 Sm 0.88110 0.04740 0.33914 1.00000
  Sm4 Sm 0.33914 0.88110 0.04740 1.00000
  Sm5 Sm 0.04740 0.33914 0.88110 1.00000
  Sm6 Sm 0.11890 0.95260 0.66086 1.00000
  Sm7 Sm 0.66086 0.11890 0.95260 1.00000
  Sm8 Sm 0.95260 0.66086 0.11890 1.00000
  Ho1 Ho 0.18133 0.60542 0.46282 1.00000
  Ho2 Ho 0.46282 0.18133 0.60542 1.00000
  Ho3 Ho 0.60542 0.46282 0.18133 1.00000
  Ho4 Ho 0.81867 0.39458 0.53718 1.00000
  Ho5 Ho 0.53718 0.81867 0.39458 1.00000
  Ho6 Ho 0.39458 0.53718 0.81867 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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