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Ba3GdRhO6

Alexandria ALEX

Alex-ID: agm079063288 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ba3GdRhO6
Alex-ID
agm079063288
Elements
4
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
369.84
ų
Cell a
7.1885
Å
Cell b
7.1885
Å
Cell c
7.1885
Å
α angle
93.04
°
β angle
93.04
°
γ angle
93.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3GdRhO6
Ba
6.00 · 27.3%
Gd
2.00 · 9.1%
Rh
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8147
eV/atom
Corrected total energy
-175.8230
eV
Raw total energy
-167.3956
eV

Electronic Structure

Indirect band gap
1.7936
eV
Direct band gap
1.8203
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9379
μB

Additional Information

Prototype ID

ABC3D6_0_spg2

Decomposition

Ba3GdRhO6

Computed at

2025-01-09 22:49:38

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: agm079063288).

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 agm079063288
data_agm079063288
_cell_length_a     7.18852
_cell_length_b     7.18852
_cell_length_c     7.18852
_cell_angle_alpha  93.04172
_cell_angle_beta   93.04172
_cell_angle_gamma  93.04172
_cell_volume       369.83810
_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 0.61755 0.25000 0.88245 1.00000
  Ba2 Ba 0.38245 0.75000 0.11755 1.00000
  Ba3 Ba 0.25000 0.88245 0.61755 1.00000
  Ba4 Ba 0.75000 0.11755 0.38245 1.00000
  Ba5 Ba 0.88245 0.61755 0.25000 1.00000
  Ba6 Ba 0.11755 0.38245 0.75000 1.00000
  Gd1 Gd 0.25000 0.25000 0.25000 1.00000
  Gd2 Gd 0.75000 0.75000 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  O1 O 0.90601 0.03827 0.71792 1.00000
  O2 O 0.09399 0.96173 0.28208 1.00000
  O3 O 0.03827 0.71792 0.90601 1.00000
  O4 O 0.96173 0.28208 0.09399 1.00000
  O5 O 0.71792 0.90601 0.03827 1.00000
  O6 O 0.28208 0.09399 0.96173 1.00000
  O7 O 0.59399 0.78208 0.46173 1.00000
  O8 O 0.40601 0.21792 0.53827 1.00000
  O9 O 0.46173 0.59399 0.78208 1.00000
  O10 O 0.53827 0.40601 0.21792 1.00000
  O11 O 0.78208 0.46173 0.59399 1.00000
  O12 O 0.21792 0.53827 0.40601 1.00000
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