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Na2Si(RhO3)2

Alexandria ALEX

Alex-ID: agm004580679 · Space group: C2/m (#12)

Basic Information

Formula
Na2Si(RhO3)2
Alex-ID
agm004580679
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.98
ų
Cell a
5.1723
Å
Cell b
5.1723
Å
Cell c
5.7208
Å
α angle
99.43
°
β angle
99.43
°
γ angle
119.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Si(RhO3)2
Na
2.00 · 18.2%
Si
1.00 · 9.1%
Rh
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-1.9039
eV/atom
Corrected total energy
-73.4556
eV
Raw total energy
-69.2419
eV

Electronic Structure

Indirect band gap
1.3470
eV
Direct band gap
1.3778
eV
DOS at Fermi level
-0.0025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na2Si2O5 Na2SiO3 Na(RhO2)2 Rh

Computed at

2022-06-24 17:28:36.604991

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: agm004580679).

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 agm004580679
data_agm004580679
_cell_length_a     5.17232
_cell_length_b     5.17232
_cell_length_c     5.72078
_cell_angle_alpha  99.42567
_cell_angle_beta   99.42567
_cell_angle_gamma  119.49136
_cell_volume       125.98342
_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 0.82569 0.17431 0.00000 1.00000
  Na2 Na 0.17431 0.82569 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33438 0.66562 0.50000 1.00000
  Rh2 Rh 0.66562 0.33438 0.50000 1.00000
  O1 O 0.77508 0.77508 0.68500 1.00000
  O2 O 0.06433 0.36933 0.68478 1.00000
  O3 O 0.22492 0.22492 0.31500 1.00000
  O4 O 0.36933 0.06433 0.68478 1.00000
  O5 O 0.93567 0.63067 0.31522 1.00000
  O6 O 0.63067 0.93567 0.31522 1.00000
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