Navigation

HEAS Data Platform · Materials Science Database

CsRhO3

Alexandria ALEX

Alex-ID: agm005809730 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
CsRhO3
Alex-ID
agm005809730
Elements
3
Sites
20
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
348.51
ų
Cell a
5.5668
Å
Cell b
8.1030
Å
Cell c
8.1030
Å
α angle
72.46
°
β angle
89.85
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRhO3
Cs
4.00 · 20.0%
Rh
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2904
eV/atom
Formation energy
-1.0692
eV/atom
Corrected total energy
-113.7146
eV
Raw total energy
-105.2871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
2.5707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3830_spg15

Decomposition

Cs2RhO4 Cs2Rh3O8

Computed at

2023-07-05 06:25:32.902525

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: agm005809730).

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 agm005809730
data_agm005809730
_cell_length_a     5.56680
_cell_length_b     8.10301
_cell_length_c     8.10301
_cell_angle_alpha  72.45639
_cell_angle_beta   89.84872
_cell_angle_gamma  89.84871
_cell_volume       348.50701
_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
  Cs1 Cs 0.25000 0.14857 0.85143 1.00000
  Cs2 Cs 0.75000 0.85143 0.14857 1.00000
  Cs3 Cs 0.25000 0.64841 0.35159 1.00000
  Cs4 Cs 0.75000 0.35159 0.64841 1.00000
  Rh1 Rh 0.93435 0.33546 0.16472 1.00000
  Rh2 Rh 0.56565 0.83528 0.66454 1.00000
  Rh3 Rh 0.06565 0.66454 0.83528 1.00000
  Rh4 Rh 0.43435 0.16472 0.33546 1.00000
  O1 O 0.65939 0.18755 0.13009 1.00000
  O2 O 0.84061 0.86991 0.81245 1.00000
  O3 O 0.34061 0.81245 0.86991 1.00000
  O4 O 0.15939 0.13009 0.18755 1.00000
  O5 O 0.79777 0.52320 0.97635 1.00000
  O6 O 0.70223 0.02365 0.47680 1.00000
  O7 O 0.20223 0.47680 0.02365 1.00000
  O8 O 0.29777 0.97635 0.52320 1.00000
  O9 O 0.65785 0.37023 0.31249 1.00000
  O10 O 0.84215 0.68751 0.62977 1.00000
  O11 O 0.34215 0.62977 0.68751 1.00000
  O12 O 0.15785 0.31249 0.37023 1.00000
Get direct link