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Rb2NaRuO4

Alexandria ALEX

Alex-ID: agm004763496 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2NaRuO4
Alex-ID
agm004763496
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
372.64
ų
Cell a
5.7516
Å
Cell b
6.9351
Å
Cell c
10.6619
Å
α angle
83.58
°
β angle
74.35
°
γ angle
65.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaRuO4
Rb
4.00 · 25.0%
Na
2.00 · 12.5%
Ru
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1731
eV/atom
Formation energy
-1.4783
eV/atom
Corrected total energy
-88.3791
eV
Raw total energy
-82.7608
eV

Electronic Structure

Indirect band gap
0.3659
eV
Direct band gap
0.5331
eV
DOS at Fermi level
0.8748
Total magnetisation
2.1089
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Na3RuO4 Rb3RuO4

Computed at

2023-01-28 02:49:55.934504

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: agm004763496).

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 agm004763496
data_agm004763496
_cell_length_a     5.75157
_cell_length_b     6.93506
_cell_length_c     10.66185
_cell_angle_alpha  83.57812
_cell_angle_beta   74.35200
_cell_angle_gamma  65.50125
_cell_volume       372.64439
_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
  Rb1 Rb 0.18124 0.00000 0.63751 1.00000
  Rb2 Rb 0.81876 1.00000 0.36249 1.00000
  Rb3 Rb 0.56876 0.50000 0.86249 1.00000
  Rb4 Rb 0.93124 0.50000 0.13751 1.00000
  Na1 Na 0.75000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.25000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  O1 O 0.35273 0.80947 0.07576 1.00000
  O2 O 0.23796 0.19053 0.92424 1.00000
  O3 O 0.83780 0.80947 0.92424 1.00000
  O4 O 0.57151 0.19053 0.07576 1.00000
  O5 O 0.39727 0.69053 0.42424 1.00000
  O6 O 0.51204 0.30947 0.57576 1.00000
  O7 O 0.91220 0.69053 0.57576 1.00000
  O8 O 0.17849 0.30947 0.42424 1.00000
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