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Na2Ga2RuO6

Alexandria ALEX

Alex-ID: agm004579367 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
Na2Ga2RuO6
Alex-ID
agm004579367
Elements
4
Sites
11
Space group
P-31m (#162)
Crystal system
trigonal
Volume
133.46
ų
Cell a
5.2078
Å
Cell b
5.2078
Å
Cell c
5.6821
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ga2RuO6
Na
2.00 · 18.2%
Ga
2.00 · 18.2%
Ru
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-1.9027
eV/atom
Corrected total energy
-68.6513
eV
Raw total energy
-64.4376
eV

Electronic Structure

Indirect band gap
0.0555
eV
Direct band gap
0.1887
eV
DOS at Fermi level
2.6350
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D6_19_spg147

Decomposition

NaGaO2 RuO2

Computed at

2022-06-24 16:41:32.915501

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: agm004579367).

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 agm004579367
data_agm004579367
_cell_length_a     5.20780
_cell_length_b     5.20780
_cell_length_c     5.68215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       133.46030
_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 0.33333 0.66667 0.49996 1.00000
  Na2 Na 0.66667 0.33333 0.50004 1.00000
  Ga1 Ga 0.33333 0.66667 0.99998 1.00000
  Ga2 Ga 0.66667 0.33333 0.00002 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.33513 0.33512 0.81354 1.00000
  O2 O 1.00000 0.66487 0.81354 1.00000
  O3 O 0.66488 0.00000 0.81354 1.00000
  O4 O 0.66487 0.66488 0.18646 1.00000
  O5 O 0.00000 0.33513 0.18646 1.00000
  O6 O 0.33512 1.00000 0.18646 1.00000
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