Navigation

HEAS Data Platform · Materials Science Database

Ho8Hg4IrOs3

Alexandria ALEX

Alex-ID: agm044246326 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho8Hg4IrOs3
Alex-ID
agm044246326
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
359.84
ų
Cell a
6.8979
Å
Cell b
6.8979
Å
Cell c
7.5626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Hg4IrOs3
Ho
8.00 · 50.0%
Hg
4.00 · 25.0%
Ir
1.00 · 6.3%
Os
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.4610
eV/atom
Corrected total energy
-87.9977
eV
Raw total energy
-87.9977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

Ho5HgOs2 Ho6Hg5Os Ho5HgIr2 HoOs2

Computed at

2025-02-26 20:26:44

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: agm044246326).

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 agm044246326
data_agm044246326
_cell_length_a     6.89790
_cell_length_b     6.89790
_cell_length_c     7.56258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.83539
_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 0.74903 0.25097 0.28023 1.00000
  Ho2 Ho 0.74903 0.74903 0.28023 1.00000
  Ho3 Ho 0.74903 0.74903 0.71977 1.00000
  Ho4 Ho 0.25097 0.74903 0.28023 1.00000
  Ho5 Ho 0.74903 0.25097 0.71977 1.00000
  Ho6 Ho 0.25097 0.25097 0.28023 1.00000
  Ho7 Ho 0.25097 0.25097 0.71977 1.00000
  Ho8 Ho 0.25097 0.74903 0.71977 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
Get direct link