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Na4Sc2(RuO4)3

Alexandria ALEX

Alex-ID: agm009457465 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Na4Sc2(RuO4)3
Alex-ID
agm009457465
Elements
4
Sites
21
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
237.91
ų
Cell a
9.5233
Å
Cell b
9.5233
Å
Cell c
3.0290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sc2(RuO4)3
Na
4.00 · 19.0%
Sc
2.00 · 9.5%
Ru
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-2.1353
eV/atom
Corrected total energy
-150.1072
eV
Raw total energy
-141.6798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7517
Total magnetisation
8.0234
μB

Additional Information

Prototype ID

A2B3C4D12_9_spg189

Decomposition

NaScO2 Na2RuO4 RuO2

Computed at

2024-04-08 04:56:57

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: agm009457465).

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 agm009457465
data_agm009457465
_cell_length_a     9.52335
_cell_length_b     9.52335
_cell_length_c     3.02902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       237.90958
_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 0.70234 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.70234 0.50000 1.00000
  Na4 Na 0.29766 0.29766 0.50000 1.00000
  Sc1 Sc 0.33333 0.66667 0.50000 1.00000
  Sc2 Sc 0.66667 0.33333 0.50000 1.00000
  Ru1 Ru 0.33844 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.33844 0.00000 1.00000
  Ru3 Ru 0.66156 0.66156 0.00000 1.00000
  O1 O 0.19328 0.00000 0.50000 1.00000
  O2 O 0.00000 0.19328 0.50000 1.00000
  O3 O 0.80672 0.80672 0.50000 1.00000
  O4 O 0.47215 0.00000 0.50000 1.00000
  O5 O 0.00000 0.47215 0.50000 1.00000
  O6 O 0.52785 0.52785 0.50000 1.00000
  O7 O 0.23926 0.47360 0.00000 1.00000
  O8 O 0.52640 0.76566 0.00000 1.00000
  O9 O 0.47360 0.23926 0.00000 1.00000
  O10 O 0.23434 0.76074 0.00000 1.00000
  O11 O 0.76566 0.52640 0.00000 1.00000
  O12 O 0.76074 0.23434 0.00000 1.00000
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