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Ba3YTi2(RhO6)2

Alexandria ALEX

Alex-ID: agm010835101 · Space group: P1 (#1)

Basic Information

Formula
Ba3YTi2(RhO6)2
Alex-ID
agm010835101
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.33
ų
Cell a
5.6944
Å
Cell b
5.7435
Å
Cell c
7.9908
Å
α angle
90.19
°
β angle
90.20
°
γ angle
90.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3YTi2(RhO6)2
Ba
3.00 · 15.0%
Y
1.00 · 5.0%
Ti
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-2.8265
eV/atom
Corrected total energy
-158.7523
eV
Raw total energy
-150.3248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
12.8508
Total magnetisation
0.1517
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

BaTiO3 Ba9(RhO3)8 Ba3Y2Ti3O12 Ba3(RhO2)16 Rh

Computed at

2024-04-23 02:10:24.052285

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: agm010835101).

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 agm010835101
data_agm010835101
_cell_length_a     5.69439
_cell_length_b     5.74349
_cell_length_c     7.99081
_cell_angle_alpha  90.18695
_cell_angle_beta   90.20168
_cell_angle_gamma  90.44431
_cell_volume       261.33438
_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 0.50556 0.49561 0.75159 1.00000
  Ba2 Ba 0.99888 0.00630 0.75031 1.00000
  Ba3 Ba 0.49463 0.50431 0.25014 1.00000
  Y1 Y 0.95741 0.07907 0.24873 1.00000
  Ti1 Ti 0.00072 0.52185 0.50184 1.00000
  Ti2 Ti 0.49248 0.98830 0.00017 1.00000
  Rh1 Rh 0.00185 0.50097 0.00149 1.00000
  Rh2 Rh 0.49976 0.99657 0.49656 1.00000
  O1 O 0.22740 0.22059 0.46691 1.00000
  O2 O 0.26116 0.75082 0.00758 1.00000
  O3 O 0.76000 0.76229 0.99753 1.00000
  O4 O 0.75711 0.24497 0.48610 1.00000
  O5 O 0.76445 0.74957 0.50370 1.00000
  O6 O 0.75234 0.24477 0.01239 1.00000
  O7 O 0.23548 0.22397 0.02903 1.00000
  O8 O 0.25172 0.73438 0.49519 1.00000
  O9 O 0.48930 0.00999 0.75799 1.00000
  O10 O 0.01202 0.49006 0.74221 1.00000
  O11 O 0.55102 0.99261 0.24760 1.00000
  O12 O 0.98668 0.48298 0.25294 1.00000
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