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Na5Rh3O8

Alexandria ALEX

Alex-ID: agm009462286 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na5Rh3O8
Alex-ID
agm009462286
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.73
ų
Cell a
6.3919
Å
Cell b
6.3919
Å
Cell c
6.3919
Å
α angle
59.54
°
β angle
59.54
°
γ angle
59.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Rh3O8
Na
5.00 · 31.3%
Rh
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.5437
eV/atom
Corrected total energy
-93.0143
eV
Raw total energy
-87.3960
eV

Electronic Structure

Indirect band gap
0.1037
eV
Direct band gap
0.1037
eV
DOS at Fermi level
2.4904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Na5Rh3O8

Computed at

2024-04-23 16:11:50.678139

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: agm009462286).

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 agm009462286
data_agm009462286
_cell_length_a     6.39194
_cell_length_b     6.39194
_cell_length_c     6.39194
_cell_angle_alpha  59.53812
_cell_angle_beta   59.53812
_cell_angle_gamma  59.53812
_cell_volume       182.72510
_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 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.50000 0.50000 0.00000 1.00000
  Na5 Na 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  O1 O 0.74880 0.20427 0.74880 1.00000
  O2 O 0.20427 0.74880 0.74880 1.00000
  O3 O 0.74880 0.74880 0.20427 1.00000
  O4 O 0.23382 0.23382 0.23382 1.00000
  O5 O 0.25120 0.79573 0.25120 1.00000
  O6 O 0.79573 0.25120 0.25120 1.00000
  O7 O 0.25120 0.25120 0.79573 1.00000
  O8 O 0.76618 0.76618 0.76618 1.00000
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