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Na4MgFe(RhO4)2

Alexandria ALEX

Alex-ID: agm010277665 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Na4MgFe(RhO4)2
Alex-ID
agm010277665
Elements
5
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
177.30
ų
Cell a
5.6122
Å
Cell b
5.6122
Å
Cell c
10.6899
Å
α angle
80.73
°
β angle
99.27
°
γ angle
147.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4MgFe(RhO4)2
Na
4.00 · 25.0%
Mg
1.00 · 6.3%
Fe
1.00 · 6.3%
Rh
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-1.7437
eV/atom
Corrected total energy
-97.6009
eV
Raw total energy
-89.2495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
9.1077
Total magnetisation
3.1779
μB

Additional Information

Prototype ID

ABC2D4E8_3_spg8

Decomposition

Na3Mg(RhO3)2 NaFeO2

Computed at

2025-02-21 20:09:37

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: agm010277665).

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 agm010277665
data_agm010277665
_cell_length_a     5.61220
_cell_length_b     5.61220
_cell_length_c     10.68986
_cell_angle_alpha  80.72525
_cell_angle_beta   99.27475
_cell_angle_gamma  147.71276
_cell_volume       177.30133
_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 0.99659 0.00341 0.99972 1.00000
  Na2 Na 0.50010 0.49990 0.74560 1.00000
  Na3 Na 0.00207 0.99793 0.49952 1.00000
  Na4 Na 0.50119 0.49881 0.25672 1.00000
  Mg1 Mg 0.25399 0.74601 0.38033 1.00000
  Fe1 Fe 0.75099 0.24901 0.61802 1.00000
  Rh1 Rh 0.74795 0.25205 0.12989 1.00000
  Rh2 Rh 0.24823 0.75177 0.87040 1.00000
  O1 O 0.84473 0.15527 0.80118 1.00000
  O2 O 0.35403 0.64597 0.56418 1.00000
  O3 O 0.85390 0.14610 0.30485 1.00000
  O4 O 0.34593 0.65407 0.05949 1.00000
  O5 O 0.65197 0.34803 0.45037 1.00000
  O6 O 0.14773 0.85227 0.18820 1.00000
  O7 O 0.65145 0.34855 0.94110 1.00000
  O8 O 0.14844 0.85156 0.69041 1.00000
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