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Ba4Mg(RhO3)4

Alexandria ALEX

Alex-ID: agm005286032 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ba4Mg(RhO3)4
Alex-ID
agm005286032
Elements
4
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
308.05
ų
Cell a
6.0617
Å
Cell b
6.0617
Å
Cell c
10.2130
Å
α angle
82.02
°
β angle
82.02
°
γ angle
56.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Mg(RhO3)4
Ba
4.00 · 19.0%
Mg
1.00 · 4.8%
Rh
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-2.0234
eV/atom
Corrected total energy
-140.6819
eV
Raw total energy
-132.2544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0512
eV
DOS at Fermi level
13.3637
Total magnetisation
2.0670
μB

Additional Information

Prototype ID

AB4C4D12_81_spg8

Decomposition

Ba9(RhO3)8 Ba3(RhO2)16 MgO Rh

Computed at

2023-05-08 18:40:02.468266

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: agm005286032).

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 agm005286032
data_agm005286032
_cell_length_a     6.06167
_cell_length_b     6.06167
_cell_length_c     10.21298
_cell_angle_alpha  82.02328
_cell_angle_beta   82.02328
_cell_angle_gamma  56.22672
_cell_volume       308.05138
_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 0.40893 0.40893 0.28433 1.00000
  Ba2 Ba 0.66271 0.66271 0.74104 1.00000
  Ba3 Ba 0.03104 0.03104 0.51701 1.00000
  Ba4 Ba 0.94661 0.94661 0.94745 1.00000
  Mg1 Mg 0.18279 0.18279 0.13695 1.00000
  Rh1 Rh 0.67672 0.67672 0.12156 1.00000
  Rh2 Rh 0.34777 0.34777 0.61076 1.00000
  Rh3 Rh 0.27889 0.27889 0.87909 1.00000
  Rh4 Rh 0.71020 0.71020 0.38952 1.00000
  O1 O 0.87952 0.38707 0.27473 1.00000
  O2 O 0.61701 0.15465 0.75263 1.00000
  O3 O 0.17449 0.17449 0.72146 1.00000
  O4 O 0.83363 0.83363 0.21472 1.00000
  O5 O 0.38707 0.87952 0.27473 1.00000
  O6 O 0.15465 0.61701 0.75263 1.00000
  O7 O 0.57567 0.04923 0.48564 1.00000
  O8 O 0.92102 0.40151 0.98950 1.00000
  O9 O 0.40151 0.92102 0.98950 1.00000
  O10 O 0.04923 0.57567 0.48564 1.00000
  O11 O 0.54665 0.54665 0.53175 1.00000
  O12 O 0.37013 0.37013 0.03687 1.00000
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