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MgBi2RhO6

Alexandria ALEX

Alex-ID: agm004968876 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
MgBi2RhO6
Alex-ID
agm004968876
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
251.34
ų
Cell a
5.4980
Å
Cell b
5.7985
Å
Cell c
7.8842
Å
α angle
90.00
°
β angle
90.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBi2RhO6
Mg
2.00 · 10.0%
Bi
4.00 · 20.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-1.7820
eV/atom
Corrected total energy
-128.5535
eV
Raw total energy
-120.1260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
12.6429
Total magnetisation
0.5050
μB

Additional Information

Prototype ID

ABC2D6_337_spg14

Decomposition

Bi2Rh2O7 Bi2O3 MgO

Computed at

2022-07-30 16:09:20.947582

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: agm004968876).

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 agm004968876
data_agm004968876
_cell_length_a     5.49804
_cell_length_b     5.79854
_cell_length_c     7.88422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.68159
_cell_angle_gamma  90.00000
_cell_volume       251.33637
_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
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00928 0.93859 0.26401 1.00000
  Bi2 Bi 0.50928 0.56141 0.76401 1.00000
  Bi3 Bi 0.99072 0.06141 0.73599 1.00000
  Bi4 Bi 0.49072 0.43859 0.23599 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  O1 O 0.31655 0.68286 0.03441 1.00000
  O2 O 0.81655 0.81714 0.53441 1.00000
  O3 O 0.68345 0.31714 0.96559 1.00000
  O4 O 0.18345 0.18286 0.46559 1.00000
  O5 O 0.30548 0.71292 0.43885 1.00000
  O6 O 0.80548 0.78708 0.93885 1.00000
  O7 O 0.69452 0.28708 0.56115 1.00000
  O8 O 0.19452 0.21292 0.06115 1.00000
  O9 O 0.89449 0.54054 0.24500 1.00000
  O10 O 0.39449 0.95946 0.74500 1.00000
  O11 O 0.10551 0.45946 0.75500 1.00000
  O12 O 0.60551 0.04054 0.25500 1.00000
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