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Na3MoRh3O8

Alexandria ALEX

Alex-ID: agm004683404 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na3MoRh3O8
Alex-ID
agm004683404
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.73
ų
Cell a
6.1523
Å
Cell b
6.2756
Å
Cell c
6.5792
Å
α angle
119.10
°
β angle
90.00
°
γ angle
119.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MoRh3O8
Na
3.00 · 20.0%
Mo
1.00 · 6.7%
Rh
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-1.5474
eV/atom
Corrected total energy
-99.7185
eV
Raw total energy
-90.5692
eV

Electronic Structure

Indirect band gap
0.6011
eV
Direct band gap
0.6011
eV
DOS at Fermi level
-0.2010
Total magnetisation
2.0228
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Na(RhO2)2 Na2MoO4 Rh

Computed at

2022-07-03 01:56:14.126174

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: agm004683404).

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 agm004683404
data_agm004683404
_cell_length_a     6.15229
_cell_length_b     6.27555
_cell_length_c     6.57920
_cell_angle_alpha  119.10429
_cell_angle_beta   90.00000
_cell_angle_gamma  119.35233
_cell_volume       183.72590
_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 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  O1 O 0.27013 0.54025 0.30680 1.00000
  O2 O 0.72987 0.45975 0.69320 1.00000
  O3 O 0.76582 0.53163 0.29828 1.00000
  O4 O 0.23418 0.46837 0.70172 1.00000
  O5 O 0.77468 0.03679 0.30238 1.00000
  O6 O 0.22532 0.96321 0.69762 1.00000
  O7 O 0.26211 0.03679 0.30238 1.00000
  O8 O 0.73789 0.96321 0.69762 1.00000
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