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Ho2IrO6

Alexandria ALEX

Alex-ID: agm005648428 · Space group: P2_1/c (#14)

Basic Information

Formula
Ho2IrO6
Alex-ID
agm005648428
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
240.86
ų
Cell a
5.3941
Å
Cell b
5.7509
Å
Cell c
7.8189
Å
α angle
90.00
°
β angle
96.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2IrO6
Ho
4.00 · 22.2%
Ir
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-2.7082
eV/atom
Corrected total energy
-144.2826
eV
Raw total energy
-135.8551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
5.9316
Total magnetisation
5.2943
μB

Additional Information

Prototype ID

AB2C6_964_spg14

Decomposition

HoIrO4 HoO2

Computed at

2023-07-09 01:13:08.369673

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: agm005648428).

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 agm005648428
data_agm005648428
_cell_length_a     5.39410
_cell_length_b     5.75089
_cell_length_c     7.81890
_cell_angle_alpha  90.00000
_cell_angle_beta   96.75894
_cell_angle_gamma  90.00000
_cell_volume       240.86341
_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 0.95761 0.41271 0.76446 1.00000
  Ho2 Ho 0.54239 0.91271 0.73554 1.00000
  Ho3 Ho 0.45761 0.08729 0.26446 1.00000
  Ho4 Ho 0.04239 0.58729 0.23554 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.83503 0.92069 0.27405 1.00000
  O2 O 0.85098 0.72599 0.59514 1.00000
  O3 O 0.79580 0.67381 0.94738 1.00000
  O4 O 0.70420 0.17381 0.55262 1.00000
  O5 O 0.64902 0.22599 0.90486 1.00000
  O6 O 0.66497 0.42069 0.22595 1.00000
  O7 O 0.16497 0.07931 0.72595 1.00000
  O8 O 0.14902 0.27401 0.40486 1.00000
  O9 O 0.20420 0.32619 0.05262 1.00000
  O10 O 0.29580 0.82619 0.44738 1.00000
  O11 O 0.35098 0.77401 0.09514 1.00000
  O12 O 0.33503 0.57931 0.77405 1.00000
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