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Ho4IrOs

Alexandria ALEX

Alex-ID: agm003746025 · Space group: C2/c (#15)

Basic Information

Formula
Ho4IrOs
Alex-ID
agm003746025
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
296.11
ų
Cell a
6.1500
Å
Cell b
7.5741
Å
Cell c
7.8431
Å
α angle
114.77
°
β angle
108.26
°
γ angle
99.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4IrOs
Ho
8.00 · 66.7%
Ir
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.5033
eV/atom
Corrected total energy
-82.8492
eV
Raw total energy
-82.8492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.3606
Total magnetisation
0.0191
μB

Additional Information

Prototype ID

ABC4_1356_spg15

Decomposition

Ho5Os2 Ho5Ir3 HoOs2

Computed at

2022-04-18 14:03:25.564471

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: agm003746025).

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 agm003746025
data_agm003746025
_cell_length_a     6.15001
_cell_length_b     7.57414
_cell_length_c     7.84312
_cell_angle_alpha  114.76831
_cell_angle_beta   108.26207
_cell_angle_gamma  99.38048
_cell_volume       296.11183
_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 0.01148 0.24840 0.87701 1.00000
  Ho2 Ho 0.78597 0.68935 0.64273 1.00000
  Ho3 Ho 0.36553 0.62861 0.87701 1.00000
  Ho4 Ho 0.35676 0.95338 0.64273 1.00000
  Ho5 Ho 0.64324 0.04662 0.35727 1.00000
  Ho6 Ho 0.63447 0.37139 0.12299 1.00000
  Ho7 Ho 0.21403 0.31065 0.35727 1.00000
  Ho8 Ho 0.98852 0.75160 0.12299 1.00000
  Ir1 Ir 0.24929 0.99929 0.99859 1.00000
  Ir2 Ir 0.75071 0.00071 0.00141 1.00000
  Os1 Os 0.38554 0.63554 0.27109 1.00000
  Os2 Os 0.61446 0.36446 0.72891 1.00000
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