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Ho8Si3SeS4

Alexandria ALEX

Alex-ID: agm004716625 · Space group: R-3m (#166)

Basic Information

Formula
Ho8Si3SeS4
Alex-ID
agm004716625
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
363.71
ų
Cell a
8.0208
Å
Cell b
8.0034
Å
Cell c
8.0214
Å
α angle
120.07
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Si3SeS4
Ho
8.00 · 50.0%
Si
3.00 · 18.8%
Se
1.00 · 6.3%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-1.6978
eV/atom
Corrected total energy
-100.0629
eV
Raw total energy
-97.4090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.2191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ho4SiS3 Ho3SiSe2 HoSi

Computed at

2023-02-05 10:19:38.618648

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: agm004716625).

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 agm004716625
data_agm004716625
_cell_length_a     8.02079
_cell_length_b     8.00341
_cell_length_c     8.02138
_cell_angle_alpha  120.07448
_cell_angle_beta   119.99758
_cell_angle_gamma  90.00000
_cell_volume       363.70787
_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
  Ho1 Ho 0.25308 0.74837 0.99481 1.00000
  Ho2 Ho 0.25383 0.74900 0.50766 1.00000
  Ho3 Ho 0.25105 0.25246 0.50209 1.00000
  Ho4 Ho 0.74173 0.74837 0.99481 1.00000
  Ho5 Ho 0.25827 0.25163 0.00519 1.00000
  Ho6 Ho 0.74895 0.74754 0.49791 1.00000
  Ho7 Ho 0.74617 0.25100 0.49234 1.00000
  Ho8 Ho 0.74692 0.25163 0.00519 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
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