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Na2Fe(RhO3)2

Alexandria ALEX

Alex-ID: agm010908152 · Space group: C2/m (#12)

Basic Information

Formula
Na2Fe(RhO3)2
Alex-ID
agm010908152
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.62
ų
Cell a
8.0569
Å
Cell b
8.0569
Å
Cell c
5.8606
Å
α angle
70.88
°
β angle
109.12
°
γ angle
157.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Fe(RhO3)2
Na
2.00 · 18.2%
Fe
1.00 · 9.1%
Rh
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.5709
eV/atom
Corrected total energy
-72.8332
eV
Raw total energy
-65.8865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0819
eV
DOS at Fermi level
4.8748
Total magnetisation
6.0503
μB

Additional Information

Prototype ID

AB2C2D6_1591_spg8

Decomposition

Na(RhO2)2 NaFeO2

Computed at

2025-03-12 09:30:31

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: agm010908152).

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 agm010908152
data_agm010908152
_cell_length_a     8.05689
_cell_length_b     8.05689
_cell_length_c     5.86056
_cell_angle_alpha  70.88073
_cell_angle_beta   109.11927
_cell_angle_gamma  157.77922
_cell_volume       135.61821
_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 0.35101 0.64899 0.49531 1.00000
  Na2 Na 0.64899 0.35101 0.50469 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.16583 0.83417 0.00270 1.00000
  Rh2 Rh 0.83417 0.16583 0.99730 1.00000
  O1 O 0.40907 0.59093 0.17967 1.00000
  O2 O 0.74623 0.25377 0.19492 1.00000
  O3 O 0.07892 0.92108 0.19612 1.00000
  O4 O 0.59093 0.40907 0.82033 1.00000
  O5 O 0.92108 0.07892 0.80388 1.00000
  O6 O 0.25377 0.74623 0.80508 1.00000
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