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HEAS Data Platform · Materials Science Database

Ba4Ru6O19

Alexandria ALEX

Alex-ID: agm008973670 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula
Ba4Ru6O19
Alex-ID
agm008973670
Elements
3
Sites
29
Space group
I23 (#197)
Crystal system
cubic
Volume
429.89
ų
Cell a
8.2349
Å
Cell b
8.2349
Å
Cell c
8.2349
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Ru6O19
Ba
4.00 · 13.8%
Ru
6.00 · 20.7%
O
19.00 · 65.5%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-1.9718
eV/atom
Corrected total energy
-214.7333
eV
Raw total energy
-201.3898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
17.7583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B6C19_1_spg197

Decomposition

BaRuO4 Ba(RuO3)2 BaRuO3

Computed at

2024-12-31 18:32:37

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: agm008973670).

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 agm008973670
data_agm008973670
_cell_length_a     8.23490
_cell_length_b     8.23490
_cell_length_c     8.23490
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       429.88584
_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
  Ba1 Ba 0.68843 0.68843 0.68843 1.00000
  Ba2 Ba 0.00000 0.31157 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.31157 1.00000
  Ba4 Ba 0.31157 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.33716 0.83716 1.00000
  Ru2 Ru 0.50000 0.66284 0.16284 1.00000
  Ru3 Ru 0.33716 0.83716 0.50000 1.00000
  Ru4 Ru 0.66284 0.16284 0.50000 1.00000
  Ru5 Ru 0.83716 0.50000 0.33716 1.00000
  Ru6 Ru 0.16284 0.50000 0.66284 1.00000
  O1 O 0.00000 0.62767 0.62767 1.00000
  O2 O 0.00000 0.37233 0.37233 1.00000
  O3 O 0.62767 0.62767 0.00000 1.00000
  O4 O 0.37233 0.37233 0.00000 1.00000
  O5 O 0.62767 0.00000 0.62767 1.00000
  O6 O 0.37233 0.00000 0.37233 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
  O8 O 0.30436 0.35611 0.63584 1.00000
  O9 O 0.27973 0.64389 0.94825 1.00000
  O10 O 0.72027 0.66852 0.36416 1.00000
  O11 O 0.35611 0.63584 0.30436 1.00000
  O12 O 0.69564 0.33148 0.05175 1.00000
  O13 O 0.64389 0.94825 0.27973 1.00000
  O14 O 0.66852 0.36416 0.72027 1.00000
  O15 O 0.33148 0.05175 0.69564 1.00000
  O16 O 0.63584 0.30436 0.35611 1.00000
  O17 O 0.36416 0.72027 0.66852 1.00000
  O18 O 0.05175 0.69564 0.33148 1.00000
  O19 O 0.94825 0.27973 0.64389 1.00000
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