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Rb2CrRhO4

Alexandria ALEX

Alex-ID: agm004768232 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2CrRhO4
Alex-ID
agm004768232
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
319.85
ų
Cell a
4.9222
Å
Cell b
6.6363
Å
Cell c
10.8272
Å
α angle
85.16
°
β angle
76.86
°
γ angle
68.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrRhO4
Rb
4.00 · 25.0%
Cr
2.00 · 12.5%
Rh
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4016
eV/atom
Formation energy
-1.4103
eV/atom
Corrected total energy
-100.0506
eV
Raw total energy
-90.4062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.7480
Total magnetisation
2.0014
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

Rb2CrO4 Rh

Computed at

2022-07-18 17:10:12.212100

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: agm004768232).

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 agm004768232
data_agm004768232
_cell_length_a     4.92220
_cell_length_b     6.63625
_cell_length_c     10.82720
_cell_angle_alpha  85.16432
_cell_angle_beta   76.86142
_cell_angle_gamma  68.23153
_cell_volume       319.85191
_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 0.17306 1.00000 0.65387 1.00000
  Rb2 Rb 0.82694 0.00000 0.34613 1.00000
  Rb3 Rb 0.57694 0.50000 0.84613 1.00000
  Rb4 Rb 0.92306 0.50000 0.15387 1.00000
  Cr1 Cr 0.75000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  O1 O 0.22157 0.82469 0.10022 1.00000
  O2 O 0.14649 0.17531 0.89978 1.00000
  O3 O 0.95374 0.82469 0.89978 1.00000
  O4 O 0.67821 0.17531 0.10022 1.00000
  O5 O 0.52843 0.67531 0.39978 1.00000
  O6 O 0.60351 0.32469 0.60022 1.00000
  O7 O 0.79626 0.67531 0.60022 1.00000
  O8 O 0.07179 0.32469 0.39978 1.00000
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