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Ho3Si2Os7

Alexandria ALEX

Alex-ID: agm024580196 · Space group: R-3m (#166)

Basic Information

Formula
Ho3Si2Os7
Alex-ID
agm024580196
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.60
ų
Cell a
5.4278
Å
Cell b
5.4337
Å
Cell c
8.6396
Å
α angle
71.89
°
β angle
71.97
°
γ angle
59.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Si2Os7
Ho
3.00 · 25.0%
Si
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.3903
eV/atom
Corrected total energy
-107.8732
eV
Raw total energy
-107.8732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

Ho(SiOs)2 Os HoOs2

Computed at

2025-05-17 12:38:55

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: agm024580196).

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 agm024580196
data_agm024580196
_cell_length_a     5.42778
_cell_length_b     5.43372
_cell_length_c     8.63957
_cell_angle_alpha  71.89202
_cell_angle_beta   71.97392
_cell_angle_gamma  59.77302
_cell_volume       205.59612
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.85713 0.85814 0.42492 1.00000
  Ho3 Ho 0.14287 0.14186 0.57508 1.00000
  Si1 Si 0.66502 0.66425 0.00867 1.00000
  Si2 Si 0.33498 0.33575 0.99133 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.41360 0.92954 0.23977 1.00000
  Os3 Os 0.41840 0.41977 0.23837 1.00000
  Os4 Os 0.93181 0.41292 0.24031 1.00000
  Os5 Os 0.58640 0.07046 0.76023 1.00000
  Os6 Os 0.06819 0.58708 0.75969 1.00000
  Os7 Os 0.58160 0.58023 0.76163 1.00000
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