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Mn2Fe3RhO8

Alexandria ALEX

Alex-ID: agm040658028 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mn2Fe3RhO8
Alex-ID
agm040658028
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.42
ų
Cell a
6.1691
Å
Cell b
6.1691
Å
Cell c
6.1691
Å
α angle
59.58
°
β angle
59.58
°
γ angle
59.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Fe3RhO8
Mn
2.00 · 14.3%
Fe
3.00 · 21.4%
Rh
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-1.7923
eV/atom
Corrected total energy
-115.8372
eV
Raw total energy
-98.6581
eV

Electronic Structure

Indirect band gap
1.1210
eV
Direct band gap
1.2162
eV
DOS at Fermi level
-0.0224
Total magnetisation
24.9640
μB

Additional Information

Prototype ID

AB2C3D8_101_spg2

Decomposition

Mn(FeO2)2 Mn3Rh3O8 Rh RhO2

Computed at

2025-01-29 02:13:47

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: agm040658028).

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 agm040658028
data_agm040658028
_cell_length_a     6.16907
_cell_length_b     6.16907
_cell_length_c     6.16907
_cell_angle_alpha  59.57788
_cell_angle_beta   59.57788
_cell_angle_gamma  59.57788
_cell_volume       164.42076
_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
  Mn1 Mn 0.12723 0.12723 0.12723 1.00000
  Mn2 Mn 0.87277 0.87277 0.87277 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  O1 O 0.73590 0.73590 0.73590 1.00000
  O2 O 0.28877 0.73932 0.73932 1.00000
  O3 O 0.73932 0.28877 0.73932 1.00000
  O4 O 0.73932 0.73932 0.28877 1.00000
  O5 O 0.26410 0.26410 0.26410 1.00000
  O6 O 0.71123 0.26068 0.26068 1.00000
  O7 O 0.26068 0.71123 0.26068 1.00000
  O8 O 0.26068 0.26068 0.71123 1.00000
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