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Cs2HoIrO6

Alexandria ALEX

Alex-ID: agm004964310 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Cs2HoIrO6
Alex-ID
agm004964310
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
220.00
ų
Cell a
5.7349
Å
Cell b
6.6555
Å
Cell c
6.6555
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HoIrO6
Cs
2.00 · 20.0%
Ho
1.00 · 10.0%
Ir
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1476
eV/atom
Formation energy
-1.9922
eV/atom
Corrected total energy
-64.8239
eV
Raw total energy
-60.6102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4432
Total magnetisation
2.0064
μB

Additional Information

Prototype ID

ABC2D6_442_spg164

Decomposition

Cs4Ir2O9 Ho2O3

Computed at

2022-07-29 16:40:30.543991

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: agm004964310).

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 agm004964310
data_agm004964310
_cell_length_a     5.73490
_cell_length_b     6.65546
_cell_length_c     6.65546
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.99524
_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
  Cs1 Cs 0.15106 0.33333 0.66667 1.00000
  Cs2 Cs 0.84894 0.66667 0.33333 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.79154 0.13250 0.26500 1.00000
  O2 O 0.79154 0.13250 0.86750 1.00000
  O3 O 0.79154 0.73500 0.86750 1.00000
  O4 O 0.20846 0.86750 0.13250 1.00000
  O5 O 0.20846 0.26500 0.13250 1.00000
  O6 O 0.20846 0.86750 0.73500 1.00000
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