Navigation

HEAS Data Platform · Materials Science Database

Na3Fe2RhO6

Alexandria ALEX

Alex-ID: agm026961663 · Space group: C2/m (#12)

Basic Information

Formula
Na3Fe2RhO6
Alex-ID
agm026961663
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.77
ų
Cell a
7.1472
Å
Cell b
7.1472
Å
Cell c
6.4371
Å
α angle
73.26
°
β angle
106.74
°
γ angle
155.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Fe2RhO6
Na
3.00 · 25.0%
Fe
2.00 · 16.7%
Rh
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.7746
eV/atom
Corrected total energy
-79.2786
eV
Raw total energy
-69.5988
eV

Electronic Structure

Indirect band gap
1.0828
eV
Direct band gap
1.1427
eV
DOS at Fermi level
-0.0034
Total magnetisation
10.0600
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Na4Fe3RhO8 Na5Fe3(RhO5)2

Computed at

2024-12-05 23:56:53

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: agm026961663).

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 agm026961663
data_agm026961663
_cell_length_a     7.14723
_cell_length_b     7.14723
_cell_length_c     6.43706
_cell_angle_alpha  73.26181
_cell_angle_beta   106.73819
_cell_angle_gamma  155.00330
_cell_volume       132.76658
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.83551 0.16449 0.16456 1.00000
  Na3 Na 0.16449 0.83551 0.83544 1.00000
  Fe1 Fe 0.83194 0.16806 0.66621 1.00000
  Fe2 Fe 0.16806 0.83194 0.33379 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  O1 O 0.34167 0.65833 0.88693 1.00000
  O2 O 0.67672 0.32328 0.55687 1.00000
  O3 O 0.65833 0.34167 0.11307 1.00000
  O4 O 0.01274 0.98726 0.22542 1.00000
  O5 O 0.98726 0.01274 0.77458 1.00000
  O6 O 0.32328 0.67672 0.44313 1.00000
Get direct link