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Ca2IrRhO6

Alexandria ALEX

Alex-ID: agm005258146 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2IrRhO6
Alex-ID
agm005258146
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.32
ų
Cell a
5.2021
Å
Cell b
5.2021
Å
Cell c
7.3737
Å
α angle
89.89
°
β angle
89.89
°
γ angle
35.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2IrRhO6
Ca
2.00 · 20.0%
Ir
1.00 · 10.0%
Rh
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1062
eV/atom
Corrected total energy
-71.0276
eV
Raw total energy
-66.8139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.1874
Total magnetisation
1.7569
μB

Additional Information

Prototype ID

ABC2D6_216_spg12

Decomposition

Ca2IrRhO6

Computed at

2023-04-21 08:45:12.310957

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: agm005258146).

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 agm005258146
data_agm005258146
_cell_length_a     5.20215
_cell_length_b     5.20215
_cell_length_c     7.37374
_cell_angle_alpha  89.89085
_cell_angle_beta   89.89085
_cell_angle_gamma  35.65505
_cell_volume       116.31855
_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
  Ca1 Ca 0.75035 0.75035 0.24227 1.00000
  Ca2 Ca 0.24965 0.24965 0.75773 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.07766 0.07766 0.25366 1.00000
  O2 O 0.92234 0.92234 0.74634 1.00000
  O3 O 0.37174 0.37174 0.05015 1.00000
  O4 O 0.62826 0.62826 0.94985 1.00000
  O5 O 0.37567 0.37567 0.44776 1.00000
  O6 O 0.62433 0.62433 0.55224 1.00000
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