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BaRuO3

Alexandria ALEX

Alex-ID: agm005273764 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
BaRuO3
Alex-ID
agm005273764
Elements
3
Sites
20
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
281.62
ų
Cell a
5.8142
Å
Cell b
5.8142
Å
Cell c
9.6193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaRuO3
Ba
4.00 · 20.0%
Ru
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-2.1807
eV/atom
Corrected total energy
-147.9063
eV
Raw total energy
-139.4788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
11.7957
Total magnetisation
2.7518
μB

Additional Information

Prototype ID

ABC3_42_spg194

Decomposition

BaRuO3

Computed at

2023-05-08 08:55:33.970863

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: agm005273764).

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 agm005273764
data_agm005273764
_cell_length_a     5.81424
_cell_length_b     5.81424
_cell_length_c     9.61930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       281.61749
_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 0.66667 0.33333 0.75000 1.00000
  Ba2 Ba 0.33333 0.66667 0.25000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66667 0.33333 0.38319 1.00000
  Ru2 Ru 0.33333 0.66667 0.88319 1.00000
  Ru3 Ru 0.33333 0.66667 0.61681 1.00000
  Ru4 Ru 0.66667 0.33333 0.11681 1.00000
  O1 O 0.64392 0.82196 0.75000 1.00000
  O2 O 0.82196 0.64392 0.25000 1.00000
  O3 O 0.82196 0.17804 0.25000 1.00000
  O4 O 0.17804 0.82196 0.75000 1.00000
  O5 O 0.17804 0.35608 0.75000 1.00000
  O6 O 0.35608 0.17804 0.25000 1.00000
  O7 O 0.50000 0.50000 0.50000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.00000 0.00000 1.00000
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