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RbCrIO6

Alexandria ALEX

Alex-ID: agm002364992 · Space group: C2 (#5)

Basic Information

Formula
RbCrIO6
Alex-ID
agm002364992
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
148.93
ų
Cell a
5.1348
Å
Cell b
5.2443
Å
Cell c
6.4340
Å
α angle
91.08
°
β angle
89.45
°
γ angle
120.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCrIO6
I
1.00 · 11.1%
Cr
1.00 · 11.1%
O
6.00 · 66.7%
Rb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.5030
eV/atom
Corrected total energy
-55.4177
eV
Raw total energy
-49.1909
eV

Electronic Structure

Indirect band gap
1.2353
eV
Direct band gap
1.2527
eV
DOS at Fermi level
-0.0009
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

Rb2I4O11 RbCr3O8 RbIO3 RbO12

Computed at

2019-02-08 22:06:08

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: agm002364992).

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 agm002364992
data_agm002364992
_cell_length_a     5.13478
_cell_length_b     5.24425
_cell_length_c     6.43395
_cell_angle_alpha  91.07745
_cell_angle_beta   89.45130
_cell_angle_gamma  120.70957
_cell_volume       148.93176
_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
  I1 I 0.33391 0.66696 0.49999 1.00000
  Cr1 Cr 0.64939 0.32469 0.50001 1.00000
  O1 O 0.61126 0.61790 0.33082 1.00000
  O2 O 0.00495 0.39184 0.33031 1.00000
  O3 O 0.39337 0.99681 0.32856 1.00000
  O4 O 0.00493 0.61311 0.66968 1.00000
  O5 O 0.39328 0.39648 0.67142 1.00000
  O6 O 0.61122 0.99334 0.66923 1.00000
  Rb1 Rb 0.99768 0.99887 0.00001 1.00000
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