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Na5Mg(RhO4)2

Alexandria ALEX

Alex-ID: agm020273902 · Space group: P2 (#3)

Basic Information

Formula
Na5Mg(RhO4)2
Alex-ID
agm020273902
Elements
4
Sites
16
Space group
P2 (#3)
Crystal system
monoclinic
Volume
184.71
ų
Cell a
5.4441
Å
Cell b
6.3087
Å
Cell c
5.6976
Å
α angle
90.00
°
β angle
109.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Mg(RhO4)2
Na
5.00 · 31.3%
Mg
1.00 · 6.3%
Rh
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.7390
eV/atom
Corrected total energy
-90.3824
eV
Raw total energy
-84.7640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
7.5826
Total magnetisation
3.0145
μB

Additional Information

Prototype ID

AB2C5D8_30_spg3

Decomposition

Na2RhO3 Na3Mg2RhO6 Na3RhO4

Computed at

2025-02-02 22:01:13

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: agm020273902).

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 agm020273902
data_agm020273902
_cell_length_a     5.44407
_cell_length_b     6.30865
_cell_length_c     5.69762
_cell_angle_alpha  90.00000
_cell_angle_beta   109.27585
_cell_angle_gamma  90.00000
_cell_volume       184.71347
_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 0.00000 0.99714 0.50000 1.00000
  Na2 Na 0.50000 0.75703 0.50000 1.00000
  Na3 Na 0.00000 0.50076 0.50000 1.00000
  Na4 Na 0.50000 0.25168 0.50000 1.00000
  Na5 Na 0.00000 0.75198 0.00000 1.00000
  Mg1 Mg 0.50000 0.99859 0.00000 1.00000
  Rh1 Rh 0.50000 0.50525 0.00000 1.00000
  Rh2 Rh 0.00000 0.24340 0.00000 1.00000
  O1 O 0.23866 0.02861 0.21068 1.00000
  O2 O 0.70456 0.73651 0.21623 1.00000
  O3 O 0.25357 0.47434 0.19505 1.00000
  O4 O 0.74346 0.25761 0.19830 1.00000
  O5 O 0.76134 0.02861 0.78932 1.00000
  O6 O 0.29544 0.73651 0.78377 1.00000
  O7 O 0.74643 0.47434 0.80495 1.00000
  O8 O 0.25654 0.25761 0.80170 1.00000
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