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CsBa2RhO4

Alexandria ALEX

Alex-ID: agm004775673 · Space group: Cmcm (#63)

Basic Information

Formula
CsBa2RhO4
Alex-ID
agm004775673
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
364.66
ų
Cell a
4.0282
Å
Cell b
7.1988
Å
Cell c
13.0982
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa2RhO4
Cs
2.00 · 12.5%
Ba
4.00 · 25.0%
Rh
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-2.0183
eV/atom
Corrected total energy
-96.0655
eV
Raw total energy
-90.4472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
2.0193
Total magnetisation
4.0553
μB

Additional Information

Prototype ID

ABC2D4_511_spg63

Decomposition

Ba5Rh2O9 Cs4(RhO2)3 BaO

Computed at

2022-07-19 03:02:31.013045

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: agm004775673).

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 agm004775673
data_agm004775673
_cell_length_a     4.02824
_cell_length_b     7.19884
_cell_length_c     13.09824
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.24729
_cell_volume       364.66212
_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 0.07621 0.15241 0.75000 1.00000
  Cs2 Cs 0.92379 0.84759 0.25000 1.00000
  Ba1 Ba 0.37174 0.74348 0.54835 1.00000
  Ba2 Ba 0.62826 0.25652 0.04835 1.00000
  Ba3 Ba 0.62826 0.25652 0.45165 1.00000
  Ba4 Ba 0.37174 0.74348 0.95165 1.00000
  Rh1 Rh 0.77626 0.55251 0.75000 1.00000
  Rh2 Rh 0.22374 0.44749 0.25000 1.00000
  O1 O 0.24798 0.49596 0.10576 1.00000
  O2 O 0.75202 0.50404 0.60576 1.00000
  O3 O 0.75202 0.50404 0.89424 1.00000
  O4 O 0.24798 0.49596 0.39424 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.31574 0.63149 0.75000 1.00000
  O8 O 0.68426 0.36851 0.25000 1.00000
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