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Ba2GdRuO6

Alexandria ALEX

Alex-ID: agm077940478 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ba2GdRuO6
Alex-ID
agm077940478
Elements
4
Sites
20
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
307.32
ų
Cell a
6.0119
Å
Cell b
6.0119
Å
Cell c
8.5027
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2GdRuO6
Ba
4.00 · 20.0%
Gd
2.00 · 10.0%
Ru
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.8073
eV/atom
Corrected total energy
-170.0489
eV
Raw total energy
-161.6214
eV

Electronic Structure

Indirect band gap
0.2040
eV
Direct band gap
0.2040
eV
DOS at Fermi level
3.1620
Total magnetisation
20.0089
μB

Additional Information

Prototype ID

ABC2D6_256_spg146

Decomposition

Ba2GdRuO6

Computed at

2025-01-09 22:51:50

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: agm077940478).

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 agm077940478
data_agm077940478
_cell_length_a     6.01194
_cell_length_b     6.01194
_cell_length_c     8.50272
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.31744
_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 0.00000 0.50000 0.75000 1.00000
  Ba2 Ba 0.00000 0.50000 0.25000 1.00000
  Ba3 Ba 0.50000 0.00000 0.75000 1.00000
  Ba4 Ba 0.50000 0.00000 0.25000 1.00000
  Gd1 Gd 0.50000 0.50000 0.50000 1.00000
  Gd2 Gd 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.73270 0.26593 0.00000 1.00000
  O2 O 0.26730 0.73407 0.00000 1.00000
  O3 O 0.76730 0.76593 0.50000 1.00000
  O4 O 0.23270 0.23407 0.50000 1.00000
  O5 O 0.26593 0.26730 0.00000 1.00000
  O6 O 0.73407 0.73270 0.00000 1.00000
  O7 O 0.23407 0.76730 0.50000 1.00000
  O8 O 0.76593 0.23270 0.50000 1.00000
  O9 O 0.50000 0.50000 0.23337 1.00000
  O10 O 0.50000 0.50000 0.76663 1.00000
  O11 O 0.00000 0.00000 0.26663 1.00000
  O12 O 0.00000 0.00000 0.73337 1.00000
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