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RbInO

Alexandria ALEX

Alex-ID: agm005604893 · Space group: Cmcm (#63)

Basic Information

Formula
RbInO
Alex-ID
agm005604893
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
140.41
ų
Cell a
3.4598
Å
Cell b
6.7216
Å
Cell c
7.2634
Å
α angle
82.94
°
β angle
76.26
°
γ angle
58.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbInO
Rb
2.00 · 33.3%
In
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.2753
eV/atom
Corrected total energy
-25.0425
eV
Raw total energy
-23.6379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3132
eV
DOS at Fermi level
0.8807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_586_spg12

Decomposition

RbInO

Computed at

2023-06-18 05:41:41.869072

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: agm005604893).

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 agm005604893
data_agm005604893
_cell_length_a     3.45981
_cell_length_b     6.72157
_cell_length_c     7.26339
_cell_angle_alpha  82.93977
_cell_angle_beta   76.26478
_cell_angle_gamma  58.84245
_cell_volume       140.41303
_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 0.55975 0.74838 0.87626 1.00000
  Rb2 Rb 0.43578 0.24838 0.12823 1.00000
  In1 In 0.69895 0.24841 0.60087 1.00000
  In2 In 0.29656 0.74836 0.40362 1.00000
  O1 O 0.10012 0.24839 0.79910 1.00000
  O2 O 0.89539 0.74837 0.20539 1.00000
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