Navigation

HEAS Data Platform · Materials Science Database

Zn3Rh3O8

Alexandria ALEX

Alex-ID: agm005696283 · Space group: R-3m (#166)

Basic Information

Formula
Zn3Rh3O8
Alex-ID
agm005696283
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.41
ų
Cell a
6.0422
Å
Cell b
6.0422
Å
Cell c
6.0422
Å
α angle
61.26
°
β angle
61.26
°
γ angle
61.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Rh3O8
Zn
3.00 · 21.4%
Rh
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.4102
eV/atom
Corrected total energy
-85.2976
eV
Raw total energy
-79.6793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1200
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Zn(RhO2)2 RhO2 ZnO

Computed at

2023-06-29 10:34:18.672695

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: agm005696283).

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 agm005696283
data_agm005696283
_cell_length_a     6.04217
_cell_length_b     6.04217
_cell_length_c     6.04217
_cell_angle_alpha  61.26417
_cell_angle_beta   61.26417
_cell_angle_gamma  61.26417
_cell_volume       160.41189
_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
  Zn1 Zn 0.38203 0.38203 0.38203 1.00000
  Zn2 Zn 0.61797 0.61797 0.61797 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.75953 0.75953 0.75953 1.00000
  O2 O 0.21962 0.75438 0.75438 1.00000
  O3 O 0.75438 0.21962 0.75438 1.00000
  O4 O 0.75438 0.75438 0.21962 1.00000
  O5 O 0.24047 0.24047 0.24047 1.00000
  O6 O 0.78038 0.24562 0.24562 1.00000
  O7 O 0.24562 0.78038 0.24562 1.00000
  O8 O 0.24562 0.24562 0.78038 1.00000
Get direct link