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Sm4Ho3Se8

Alexandria ALEX

Alex-ID: agm059077680 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Ho3Se8
Alex-ID
agm059077680
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
391.07
ų
Cell a
8.2097
Å
Cell b
8.2097
Å
Cell c
8.2097
Å
α angle
59.98
°
β angle
59.98
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ho3Se8
Sm
4.00 · 26.7%
Ho
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.8382
eV/atom
Corrected total energy
-88.1267
eV
Raw total energy
-88.1267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_143_spg166

Decomposition

Sm2(HoSe2)3 Sm6HoSe8 Sm4HoSe5

Computed at

2025-02-28 19:35:18

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: agm059077680).

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 agm059077680
data_agm059077680
_cell_length_a     8.20966
_cell_length_b     8.20966
_cell_length_c     8.20966
_cell_angle_alpha  59.97893
_cell_angle_beta   59.97893
_cell_angle_gamma  59.97893
_cell_volume       391.06846
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.24662 0.24662 0.24662 1.00000
  Se2 Se 0.75338 0.75338 0.75338 1.00000
  Se3 Se 0.74417 0.74417 0.24907 1.00000
  Se4 Se 0.25583 0.25583 0.75093 1.00000
  Se5 Se 0.24907 0.74417 0.74417 1.00000
  Se6 Se 0.75093 0.25583 0.25583 1.00000
  Se7 Se 0.74417 0.24907 0.74417 1.00000
  Se8 Se 0.25583 0.75093 0.25583 1.00000
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