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MnIrRhO6

Alexandria ALEX

Alex-ID: agm005080107 · Space group: P-31c (#163)

Basic Information

Formula
MnIrRhO6
Alex-ID
agm005080107
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
204.22
ų
Cell a
5.1298
Å
Cell b
5.1298
Å
Cell c
8.9613
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIrRhO6
Mn
2.00 · 11.1%
Ir
2.00 · 11.1%
Rh
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-1.3403
eV/atom
Corrected total energy
-134.3883
eV
Raw total energy
-122.5991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.2673
Total magnetisation
3.5878
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

MnIrO4 Ir(RhO3)2 MnO2

Computed at

2022-08-09 15:21:51.036110

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: agm005080107).

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 agm005080107
data_agm005080107
_cell_length_a     5.12980
_cell_length_b     5.12980
_cell_length_c     8.96125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       204.22064
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.66667 0.33333 0.25000 1.00000
  Ir2 Ir 0.33333 0.66667 0.75000 1.00000
  Rh1 Rh 0.33333 0.66667 0.25000 1.00000
  Rh2 Rh 0.66667 0.33333 0.75000 1.00000
  O1 O 0.65074 0.64541 0.12886 1.00000
  O2 O 0.99467 0.34926 0.12886 1.00000
  O3 O 0.34926 0.99467 0.62886 1.00000
  O4 O 0.00533 0.65074 0.87114 1.00000
  O5 O 0.35459 0.34926 0.37114 1.00000
  O6 O 0.99467 0.64541 0.37114 1.00000
  O7 O 0.64541 0.99467 0.87114 1.00000
  O8 O 0.65074 0.00533 0.37114 1.00000
  O9 O 0.00533 0.35459 0.62886 1.00000
  O10 O 0.35459 0.00533 0.12886 1.00000
  O11 O 0.64541 0.65074 0.62886 1.00000
  O12 O 0.34926 0.35459 0.87114 1.00000
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