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Ba3LiRhO6

Alexandria ALEX

Alex-ID: agm022018191 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ba3LiRhO6
Alex-ID
agm022018191
Elements
4
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
351.87
ų
Cell a
7.0692
Å
Cell b
7.0692
Å
Cell c
7.0692
Å
α angle
92.91
°
β angle
92.91
°
γ angle
92.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3LiRhO6
Ba
6.00 · 27.3%
Li
2.00 · 9.1%
Rh
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3471
eV/atom
Corrected total energy
-141.2015
eV
Raw total energy
-132.7740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0323
Total magnetisation
4.0454
μB

Additional Information

Prototype ID

ABC3D6_0_spg2

Decomposition

Ba3LiRhO6

Computed at

2024-12-05 10:31:21

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: agm022018191).

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 agm022018191
data_agm022018191
_cell_length_a     7.06925
_cell_length_b     7.06925
_cell_length_c     7.06925
_cell_angle_alpha  92.90790
_cell_angle_beta   92.90790
_cell_angle_gamma  92.90790
_cell_volume       351.86733
_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
  Ba1 Ba 0.60877 0.89123 0.25000 1.00000
  Ba2 Ba 0.25000 0.60877 0.89123 1.00000
  Ba3 Ba 0.10877 0.75000 0.39123 1.00000
  Ba4 Ba 0.75000 0.39123 0.10877 1.00000
  Ba5 Ba 0.39123 0.10877 0.75000 1.00000
  Ba6 Ba 0.89123 0.25000 0.60877 1.00000
  Li1 Li 0.25000 0.25000 0.25000 1.00000
  Li2 Li 0.75000 0.75000 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  O1 O 0.45711 0.77023 0.58726 1.00000
  O2 O 0.04289 0.91274 0.72977 1.00000
  O3 O 0.91274 0.72977 0.04289 1.00000
  O4 O 0.72977 0.04289 0.91274 1.00000
  O5 O 0.77023 0.58726 0.45711 1.00000
  O6 O 0.58726 0.45711 0.77023 1.00000
  O7 O 0.22977 0.41274 0.54289 1.00000
  O8 O 0.41274 0.54289 0.22977 1.00000
  O9 O 0.27023 0.95711 0.08726 1.00000
  O10 O 0.08726 0.27023 0.95711 1.00000
  O11 O 0.95711 0.08726 0.27023 1.00000
  O12 O 0.54289 0.22977 0.41274 1.00000
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