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Ba3Ca3(RhO5)2

Alexandria ALEX

Alex-ID: agm010721462 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Ba3Ca3(RhO5)2
Alex-ID
agm010721462
Elements
4
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
272.09
ų
Cell a
6.8494
Å
Cell b
6.8494
Å
Cell c
7.1431
Å
α angle
77.78
°
β angle
77.78
°
γ angle
117.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ca3(RhO5)2
Ba
3.00 · 16.7%
Ca
3.00 · 16.7%
Rh
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-2.4949
eV/atom
Corrected total energy
-120.9675
eV
Raw total energy
-113.9446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
9.4051
Total magnetisation
1.8155
μB

Additional Information

Prototype ID

A2B3C3D10_30_spg5

Decomposition

Ba3CaRhO6 Ba9(RhO3)8 Ba3CaRh2O9 CaO

Computed at

2024-05-04 15:14:56.796367

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: agm010721462).

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 agm010721462
data_agm010721462
_cell_length_a     6.84944
_cell_length_b     6.84944
_cell_length_c     7.14315
_cell_angle_alpha  77.78411
_cell_angle_beta   77.78411
_cell_angle_gamma  117.28887
_cell_volume       272.08672
_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 0.99778 0.50167 0.25671 1.00000
  Ba2 Ba 0.49833 0.00222 0.74329 1.00000
  Ba3 Ba 0.53338 0.46662 0.00000 1.00000
  Ca1 Ca 0.03960 0.96040 0.50000 1.00000
  Ca2 Ca 0.96169 0.03831 0.00000 1.00000
  Ca3 Ca 0.46058 0.53942 0.50000 1.00000
  Rh1 Rh 0.99749 0.49887 0.74476 1.00000
  Rh2 Rh 0.50113 0.00251 0.25524 1.00000
  O1 O 0.00393 0.76600 0.85357 1.00000
  O2 O 0.47449 0.24082 0.38795 1.00000
  O3 O 0.51782 0.76165 0.14210 1.00000
  O4 O 0.01421 0.24794 0.62957 1.00000
  O5 O 0.23835 0.48218 0.85790 1.00000
  O6 O 0.75206 0.98579 0.37043 1.00000
  O7 O 0.23400 0.99607 0.14643 1.00000
  O8 O 0.75918 0.52551 0.61205 1.00000
  O9 O 0.76050 0.23950 0.00000 1.00000
  O10 O 0.25545 0.74455 0.50000 1.00000
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