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Ho2CrIrO7

Alexandria ALEX

Alex-ID: agm022086007 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Ho2CrIrO7
Alex-ID
agm022086007
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
263.54
ų
Cell a
7.1987
Å
Cell b
7.1987
Å
Cell c
7.1987
Å
α angle
120.04
°
β angle
120.08
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2CrIrO7
Ho
4.00 · 18.2%
Cr
2.00 · 9.1%
Ir
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-2.7720
eV/atom
Corrected total energy
-185.6824
eV
Raw total energy
-171.8244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0604
eV
DOS at Fermi level
9.2944
Total magnetisation
-2.1424
μB

Additional Information

Prototype ID

ABC2D7_42_spg74

Decomposition

Cr(IrO3)2 HoCrO3 CrIrO4 Ho6IrO12

Computed at

2025-01-01 00:58:30

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: agm022086007).

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 agm022086007
data_agm022086007
_cell_length_a     7.19869
_cell_length_b     7.19869
_cell_length_c     7.19869
_cell_angle_alpha  120.04265
_cell_angle_beta   120.07930
_cell_angle_gamma  89.89443
_cell_volume       263.53886
_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 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  Ho4 Ho 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  O1 O 0.33488 0.58488 0.75000 1.00000
  O2 O 0.90948 0.15948 0.75000 1.00000
  O3 O 0.33789 0.16771 0.75768 1.00000
  O4 O 0.91004 0.58021 0.74232 1.00000
  O5 O 0.33789 0.58021 0.17018 1.00000
  O6 O 0.91004 0.16771 0.32982 1.00000
  O7 O 0.66512 0.41512 0.25000 1.00000
  O8 O 0.09052 0.84052 0.25000 1.00000
  O9 O 0.66211 0.83229 0.24232 1.00000
  O10 O 0.08996 0.41979 0.25768 1.00000
  O11 O 0.66211 0.41979 0.82982 1.00000
  O12 O 0.08996 0.83229 0.67018 1.00000
  O13 O 0.37711 0.12711 0.25000 1.00000
  O14 O 0.62289 0.87289 0.75000 1.00000
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