Navigation

HEAS Data Platform · Materials Science Database

NaAc2(RhO3)2

Alexandria ALEX

Alex-ID: agm004572056 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaAc2(RhO3)2
Alex-ID
agm004572056
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
175.58
ų
Cell a
5.9368
Å
Cell b
5.9368
Å
Cell c
6.6961
Å
α angle
63.69
°
β angle
63.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc2(RhO3)2
Na
1.00 · 9.1%
Ac
2.00 · 18.2%
Rh
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.5030
eV/atom
Formation energy
-1.9227
eV/atom
Corrected total energy
-75.1375
eV
Raw total energy
-70.9237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0355
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Ac5(RhO6)2 NaRhO2 Ac2O3 Rh

Computed at

2022-06-24 18:06:50.035943

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: agm004572056).

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 agm004572056
data_agm004572056
_cell_length_a     5.93678
_cell_length_b     5.93678
_cell_length_c     6.69606
_cell_angle_alpha  63.68512
_cell_angle_beta   63.68512
_cell_angle_gamma  60.00000
_cell_volume       175.57914
_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
  Ac1 Ac 0.78554 0.78554 0.64337 1.00000
  Ac2 Ac 0.21446 0.21446 0.35663 1.00000
  Rh1 Rh 0.40989 0.40989 0.77032 1.00000
  Rh2 Rh 0.59011 0.59011 0.22968 1.00000
  O1 O 0.74949 0.74949 0.29577 1.00000
  O2 O 0.20524 0.74949 0.29577 1.00000
  O3 O 0.74949 0.20524 0.29577 1.00000
  O4 O 0.25051 0.79476 0.70423 1.00000
  O5 O 0.79476 0.25051 0.70423 1.00000
  O6 O 0.25051 0.25051 0.70423 1.00000
Get direct link