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Na5Fe3(RhO5)2

Alexandria ALEX

Alex-ID: agm010770982 · Space group: P-1 (#2)

Basic Information

Formula
Na5Fe3(RhO5)2
Alex-ID
agm010770982
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.94
ų
Cell a
5.3194
Å
Cell b
6.4565
Å
Cell c
7.1536
Å
α angle
106.49
°
β angle
97.05
°
γ angle
106.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Fe3(RhO5)2
Na
5.00 · 25.0%
Fe
3.00 · 15.0%
Rh
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7473
eV/atom
Corrected total energy
-131.2152
eV
Raw total energy
-115.9933
eV

Electronic Structure

Indirect band gap
1.4132
eV
Direct band gap
1.4273
eV
DOS at Fermi level
-0.0004
Total magnetisation
15.0853
μB

Additional Information

Prototype ID

A2B3C5D10_43_spg2

Decomposition

Na5Fe3(RhO5)2

Computed at

2024-12-31 13:49:35

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: agm010770982).

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 agm010770982
data_agm010770982
_cell_length_a     5.31938
_cell_length_b     6.45653
_cell_length_c     7.15361
_cell_angle_alpha  106.49396
_cell_angle_beta   97.04776
_cell_angle_gamma  106.04706
_cell_volume       220.93805
_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 0.50000 0.00000 1.00000
  Na2 Na 0.79452 0.09721 0.59655 1.00000
  Na3 Na 0.60013 0.70048 0.19627 1.00000
  Na4 Na 0.39987 0.29952 0.80373 1.00000
  Na5 Na 0.20548 0.90279 0.40345 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.20004 0.39996 0.40030 1.00000
  Fe3 Fe 0.79996 0.60004 0.59970 1.00000
  Rh1 Rh 0.39817 0.79646 0.79675 1.00000
  Rh2 Rh 0.60183 0.20354 0.20325 1.00000
  O1 O 0.30664 0.88089 0.07960 1.00000
  O2 O 0.09986 0.47243 0.67780 1.00000
  O3 O 0.91150 0.07788 0.28138 1.00000
  O4 O 0.71126 0.67726 0.88093 1.00000
  O5 O 0.50484 0.28178 0.48641 1.00000
  O6 O 0.69336 0.11911 0.92040 1.00000
  O7 O 0.49516 0.71822 0.51359 1.00000
  O8 O 0.28874 0.32274 0.11907 1.00000
  O9 O 0.08850 0.92212 0.71862 1.00000
  O10 O 0.90014 0.52757 0.32220 1.00000
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