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RbMo2IrO8

Alexandria ALEX

Alex-ID: agm004884876 · Space group: C2/m (#12)

Basic Information

Formula
RbMo2IrO8
Alex-ID
agm004884876
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.03
ų
Cell a
5.5058
Å
Cell b
5.5058
Å
Cell c
8.2115
Å
α angle
87.59
°
β angle
87.59
°
γ angle
64.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMo2IrO8
Rb
1.00 · 8.3%
Mo
2.00 · 16.7%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-1.8951
eV/atom
Corrected total energy
-93.8978
eV
Raw total energy
-81.2175
eV

Electronic Structure

Indirect band gap
1.2240
eV
Direct band gap
1.4630
eV
DOS at Fermi level
-0.0030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_34_spg12

Decomposition

Rb2Mo3O10 MoO2 IrO2

Computed at

2023-01-06 00:19:52.313256

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: agm004884876).

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 agm004884876
data_agm004884876
_cell_length_a     5.50583
_cell_length_b     5.50583
_cell_length_c     8.21146
_cell_angle_alpha  87.58845
_cell_angle_beta   87.58845
_cell_angle_gamma  64.30618
_cell_volume       224.03387
_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
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.63645 0.63645 0.19769 1.00000
  Mo2 Mo 0.36355 0.36355 0.80231 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.73037 0.21588 0.82832 1.00000
  O2 O 0.79008 0.79008 0.05588 1.00000
  O3 O 0.68689 0.68689 0.40063 1.00000
  O4 O 0.31311 0.31311 0.59937 1.00000
  O5 O 0.20992 0.20992 0.94412 1.00000
  O6 O 0.21588 0.73037 0.82832 1.00000
  O7 O 0.78412 0.26963 0.17168 1.00000
  O8 O 0.26963 0.78412 0.17168 1.00000
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