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Sr5Ho3S8

Alexandria ALEX

Alex-ID: agm008960944 · Space group: R-3m (#166)

Basic Information

Formula
Sr5Ho3S8
Alex-ID
agm008960944
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
392.83
ų
Cell a
8.2581
Å
Cell b
8.2581
Å
Cell c
8.2581
Å
α angle
59.41
°
β angle
59.41
°
γ angle
59.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Ho3S8
Sr
5.00 · 31.3%
Ho
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-2.3748
eV/atom
Corrected total energy
-93.1992
eV
Raw total energy
-87.8915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

HoS SrS

Computed at

2024-03-18 16:06:54

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: agm008960944).

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 agm008960944
data_agm008960944
_cell_length_a     8.25810
_cell_length_b     8.25810
_cell_length_c     8.25810
_cell_angle_alpha  59.40524
_cell_angle_beta   59.40524
_cell_angle_gamma  59.40524
_cell_volume       392.83296
_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
  Sr1 Sr 0.50000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.50000 0.50000 0.00000 1.00000
  Sr5 Sr 0.50000 0.50000 0.50000 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
  S1 S 0.76807 0.24996 0.24996 1.00000
  S2 S 0.24996 0.76807 0.24996 1.00000
  S3 S 0.24996 0.24996 0.76807 1.00000
  S4 S 0.75781 0.75781 0.75781 1.00000
  S5 S 0.23193 0.75004 0.75004 1.00000
  S6 S 0.75004 0.23193 0.75004 1.00000
  S7 S 0.75004 0.75004 0.23193 1.00000
  S8 S 0.24219 0.24219 0.24219 1.00000
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