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RbCe2IrO8

Alexandria ALEX

Alex-ID: agm004901616 · Space group: P2/m (#10)

Basic Information

Formula
RbCe2IrO8
Alex-ID
agm004901616
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
189.42
ų
Cell a
5.2140
Å
Cell b
5.0138
Å
Cell c
7.2474
Å
α angle
89.67
°
β angle
89.82
°
γ angle
88.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCe2IrO8
Rb
1.00 · 8.3%
Ce
2.00 · 16.7%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2564
eV/atom
Formation energy
-2.3926
eV/atom
Corrected total energy
-90.0730
eV
Raw total energy
-84.4547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
3.5132
Total magnetisation
1.8261
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

RbIrO3 Rb(IrO3)2 CeO2 RbO4

Computed at

2023-01-05 23:55:26.159861

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: agm004901616).

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 agm004901616
data_agm004901616
_cell_length_a     5.21396
_cell_length_b     5.01382
_cell_length_c     7.24740
_cell_angle_alpha  89.66515
_cell_angle_beta   89.81578
_cell_angle_gamma  88.86590
_cell_volume       189.41944
_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
  Ce1 Ce 0.49953 0.49923 0.74541 1.00000
  Ce2 Ce 0.50047 0.50077 0.25459 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.16905 0.78930 0.18211 1.00000
  O2 O 0.71242 0.73937 0.99954 1.00000
  O3 O 0.82778 0.20783 0.18104 1.00000
  O4 O 0.83095 0.21070 0.81789 1.00000
  O5 O 0.28758 0.26063 0.00046 1.00000
  O6 O 0.17222 0.79217 0.81896 1.00000
  O7 O 0.60334 0.71327 0.49915 1.00000
  O8 O 0.39666 0.28673 0.50085 1.00000
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