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Mn5ZnNiRhO12

Alexandria ALEX

Alex-ID: agm010460732 · Space group: P1 (#1)

Basic Information

Formula
Mn5ZnNiRhO12
Alex-ID
agm010460732
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
210.69
ų
Cell a
5.0961
Å
Cell b
5.5687
Å
Cell c
9.0315
Å
α angle
71.07
°
β angle
106.06
°
γ angle
118.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5ZnNiRhO12
Mn
5.00 · 25.0%
Zn
1.00 · 5.0%
Ni
1.00 · 5.0%
Rh
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-1.6817
eV/atom
Corrected total energy
-153.3934
eV
Raw total energy
-134.3977
eV

Electronic Structure

Indirect band gap
0.0598
eV
Direct band gap
0.0623
eV
DOS at Fermi level
4.0094
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABCD5E12_0_spg1

Decomposition

Mn4Zn3(NiO6)2 MnNiO3 Mn2O3 RhO2

Computed at

2024-05-30 22:42:58.690565

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: agm010460732).

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 agm010460732
data_agm010460732
_cell_length_a     5.09610
_cell_length_b     5.56867
_cell_length_c     9.03150
_cell_angle_alpha  71.07226
_cell_angle_beta   106.05535
_cell_angle_gamma  118.53924
_cell_volume       210.69064
_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 0.26435 0.12037 0.42450 1.00000
  Mn2 Mn 0.77616 0.61857 0.92179 1.00000
  Mn3 Mn 0.23399 0.38803 0.07714 1.00000
  Mn4 Mn 0.72002 0.87255 0.57768 1.00000
  Mn5 Mn 0.53470 0.88994 0.17675 1.00000
  Zn1 Zn 0.95398 0.59752 0.31406 1.00000
  Ni1 Ni 0.47111 0.11372 0.82840 1.00000
  Rh1 Rh 0.01810 0.36630 0.67401 1.00000
  O1 O 0.77863 0.53039 0.72419 1.00000
  O2 O 0.28274 0.05973 0.22083 1.00000
  O3 O 0.28224 0.71786 0.53165 1.00000
  O4 O 0.79569 0.22221 0.03437 1.00000
  O5 O 0.31704 0.36908 0.88123 1.00000
  O6 O 0.82452 0.88741 0.38147 1.00000
  O7 O 0.72086 0.97187 0.77103 1.00000
  O8 O 0.24944 0.48883 0.27209 1.00000
  O9 O 0.21851 0.76173 0.97881 1.00000
  O10 O 0.71212 0.27218 0.47528 1.00000
  O11 O 0.17223 0.12320 0.62485 1.00000
  O12 O 0.67356 0.62850 0.10987 1.00000
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