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K2MnNiRhO6

Alexandria ALEX

Alex-ID: agm010912918 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
K2MnNiRhO6
Alex-ID
agm010912918
Elements
5
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
148.15
ų
Cell a
7.6786
Å
Cell b
7.6786
Å
Cell c
7.1206
Å
α angle
64.86
°
β angle
115.14
°
γ angle
156.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnNiRhO6
K
2.00 · 18.2%
Mn
1.00 · 9.1%
Ni
1.00 · 9.1%
Rh
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-1.5279
eV/atom
Corrected total energy
-71.0658
eV
Raw total energy
-63.0072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
4.8568
Total magnetisation
-2.0293
μB

Additional Information

Prototype ID

ABCD2E6_12_spg8

Decomposition

K3Rh3O8 K2Mn2NiO6 K4(RhO2)7 K3MnO4 NiO

Computed at

2025-04-01 09:30:09

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: agm010912918).

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 agm010912918
data_agm010912918
_cell_length_a     7.67859
_cell_length_b     7.67859
_cell_length_c     7.12058
_cell_angle_alpha  64.86441
_cell_angle_beta   115.13559
_cell_angle_gamma  156.94686
_cell_volume       148.15019
_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
  K1 K 0.54686 0.45314 0.58947 1.00000
  K2 K 0.79360 0.20640 0.08991 1.00000
  Mn1 Mn 0.32995 0.67005 0.66149 1.00000
  Ni1 Ni 0.66941 0.33059 0.33622 1.00000
  Rh1 Rh 0.00232 0.99768 0.99675 1.00000
  O1 O 0.59305 0.40695 0.00466 1.00000
  O2 O 0.91992 0.08008 0.67491 1.00000
  O3 O 0.26566 0.73434 0.36953 1.00000
  O4 O 0.74823 0.25177 0.66780 1.00000
  O5 O 0.07248 0.92752 0.30357 1.00000
  O6 O 0.40662 0.59338 0.97235 1.00000
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