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Na4MgNi2RhO8

Alexandria ALEX

Alex-ID: agm010358347 · Space group: Cm (#8)

Basic Information

Formula
Na4MgNi2RhO8
Alex-ID
agm010358347
Elements
5
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
173.55
ų
Cell a
5.6129
Å
Cell b
5.6129
Å
Cell c
10.6200
Å
α angle
81.43
°
β angle
98.57
°
γ angle
148.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4MgNi2RhO8
Na
4.00 · 25.0%
Mg
1.00 · 6.3%
Ni
2.00 · 12.5%
Rh
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-1.5294
eV/atom
Corrected total energy
-89.9265
eV
Raw total energy
-79.9801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1022
eV
DOS at Fermi level
4.1109
Total magnetisation
2.9564
μB

Additional Information

Prototype ID

ABC2D4E8_3_spg8

Decomposition

Na4Ni3RhO8 Na5NiO4 Na3Mg2RhO6 Na3O4 MgO

Computed at

2025-02-02 22:15:22

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: agm010358347).

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 agm010358347
data_agm010358347
_cell_length_a     5.61285
_cell_length_b     5.61285
_cell_length_c     10.61997
_cell_angle_alpha  81.43147
_cell_angle_beta   98.56853
_cell_angle_gamma  148.32835
_cell_volume       173.54817
_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 0.00161 0.99839 0.00537 1.00000
  Na2 Na 0.50156 0.49844 0.75658 1.00000
  Na3 Na 0.99816 0.00184 0.49265 1.00000
  Na4 Na 0.50203 0.49797 0.24544 1.00000
  Mg1 Mg 0.25418 0.74582 0.36574 1.00000
  Ni1 Ni 0.75521 0.24479 0.12865 1.00000
  Ni2 Ni 0.24869 0.75131 0.88325 1.00000
  Rh1 Rh 0.74799 0.25201 0.62427 1.00000
  O1 O 0.84181 0.15819 0.80199 1.00000
  O2 O 0.35239 0.64761 0.56714 1.00000
  O3 O 0.85643 0.14357 0.30447 1.00000
  O4 O 0.35249 0.64751 0.06185 1.00000
  O5 O 0.65259 0.34741 0.45007 1.00000
  O6 O 0.15185 0.84815 0.18594 1.00000
  O7 O 0.65089 0.34911 0.94276 1.00000
  O8 O 0.14605 0.85395 0.68383 1.00000
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