Navigation

HEAS Data Platform · Materials Science Database

Ho3Si8Os3

Alexandria ALEX

Alex-ID: agm005686431 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Si8Os3
Alex-ID
agm005686431
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.45
ų
Cell a
4.1755
Å
Cell b
7.7789
Å
Cell c
8.3745
Å
α angle
62.78
°
β angle
75.56
°
γ angle
74.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Si8Os3
Ho
3.00 · 21.4%
Si
8.00 · 57.1%
Os
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.5783
eV/atom
Corrected total energy
-98.9051
eV
Raw total energy
-98.9051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Ho5(Si7Os2)2 Ho10Si17 Ho2Si5Os3

Computed at

2023-06-29 11:02:10.445501

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: agm005686431).

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 agm005686431
data_agm005686431
_cell_length_a     4.17545
_cell_length_b     7.77892
_cell_length_c     8.37446
_cell_angle_alpha  62.77672
_cell_angle_beta   75.56410
_cell_angle_gamma  74.43197
_cell_volume       230.44738
_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 0.29465 0.75378 0.65692 1.00000
  Ho2 Ho 0.70535 0.24622 0.34308 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.11723 0.14792 0.61762 1.00000
  Si2 Si 0.88277 0.85208 0.38238 1.00000
  Si3 Si 0.85948 0.44071 0.84034 1.00000
  Si4 Si 0.14052 0.55929 0.15966 1.00000
  Si5 Si 0.51590 0.66864 0.29957 1.00000
  Si6 Si 0.48410 0.33136 0.70043 1.00000
  Si7 Si 0.36243 0.02340 0.25174 1.00000
  Si8 Si 0.63757 0.97660 0.74826 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.67398 0.65802 0.99401 1.00000
  Os3 Os 0.32602 0.34198 0.00599 1.00000
Get direct link