Navigation

HEAS Data Platform · Materials Science Database

Na4Rh3O8

Alexandria ALEX

Alex-ID: agm005705184 · Space group: R-3m (#166)

Basic Information

Formula
Na4Rh3O8
Alex-ID
agm005705184
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.51
ų
Cell a
6.2435
Å
Cell b
6.2435
Å
Cell c
6.7462
Å
α angle
62.44
°
β angle
62.44
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Rh3O8
Na
4.00 · 26.7%
Rh
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-1.4596
eV/atom
Corrected total energy
-88.8908
eV
Raw total energy
-83.2724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7514
Total magnetisation
-0.0100
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Na5Rh3O8 Na3Rh3O8

Computed at

2023-06-29 18:22:14.868137

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: agm005705184).

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 agm005705184
data_agm005705184
_cell_length_a     6.24353
_cell_length_b     6.24353
_cell_length_c     6.74616
_cell_angle_alpha  62.43542
_cell_angle_beta   62.43542
_cell_angle_gamma  60.00000
_cell_volume       192.50608
_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 0.00000 0.00000 1.00000
  Na2 Na 0.35378 0.35378 0.93867 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.64622 0.64622 0.06133 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  O1 O 0.22500 0.22500 0.32501 1.00000
  O2 O 0.19837 0.74473 0.31217 1.00000
  O3 O 0.74473 0.74473 0.31217 1.00000
  O4 O 0.74473 0.19837 0.31217 1.00000
  O5 O 0.77500 0.77500 0.67499 1.00000
  O6 O 0.80163 0.25527 0.68783 1.00000
  O7 O 0.25527 0.25527 0.68783 1.00000
  O8 O 0.25527 0.80163 0.68783 1.00000
Get direct link