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Na4MnNi(RhO4)2

Alexandria ALEX

Alex-ID: agm010346476 · Space group: Cm (#8)

Basic Information

Formula
Na4MnNi(RhO4)2
Alex-ID
agm010346476
Elements
5
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
176.26
ų
Cell a
5.5762
Å
Cell b
5.5762
Å
Cell c
10.7161
Å
α angle
80.65
°
β angle
99.35
°
γ angle
147.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4MnNi(RhO4)2
Na
4.00 · 25.0%
Mn
1.00 · 6.3%
Ni
1.00 · 6.3%
Rh
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-1.5673
eV/atom
Corrected total energy
-99.6753
eV
Raw total energy
-90.2121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
7.6952
Total magnetisation
4.9471
μB

Additional Information

Prototype ID

ABC2D4E8_3_spg8

Decomposition

Na3MnNiRhO6 Na4NiRh3O8 NaMnO2

Computed at

2025-01-21 16:19:03

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: agm010346476).

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 agm010346476
data_agm010346476
_cell_length_a     5.57623
_cell_length_b     5.57623
_cell_length_c     10.71612
_cell_angle_alpha  80.64778
_cell_angle_beta   99.35222
_cell_angle_gamma  147.54015
_cell_volume       176.25677
_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
  Na1 Na 0.00138 0.99862 0.99871 1.00000
  Na2 Na 0.49814 0.50186 0.74419 1.00000
  Na3 Na 0.00297 0.99703 0.50406 1.00000
  Na4 Na 0.49732 0.50268 0.25099 1.00000
  Mn1 Mn 0.24968 0.75032 0.38116 1.00000
  Ni1 Ni 0.74804 0.25196 0.62153 1.00000
  Rh1 Rh 0.75066 0.24934 0.12980 1.00000
  Rh2 Rh 0.25108 0.74892 0.87156 1.00000
  O1 O 0.85162 0.14838 0.80956 1.00000
  O2 O 0.34939 0.65061 0.54587 1.00000
  O3 O 0.85016 0.14984 0.31320 1.00000
  O4 O 0.34844 0.65156 0.06038 1.00000
  O5 O 0.64750 0.35250 0.43207 1.00000
  O6 O 0.15209 0.84791 0.20079 1.00000
  O7 O 0.65256 0.34744 0.94281 1.00000
  O8 O 0.14903 0.85097 0.69332 1.00000
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