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HEAS Data Platform · Materials Science Database

Rb3TbDy2O6

Alexandria ALEX

Alex-ID: agm033530090 · Space group: C2/m (#12)

Basic Information

Formula
Rb3TbDy2O6
Alex-ID
agm033530090
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.29
ų
Cell a
8.4856
Å
Cell b
8.4856
Å
Cell c
7.7216
Å
α angle
69.96
°
β angle
110.04
°
γ angle
156.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3TbDy2O6
Rb
3.00 · 25.0%
Tb
1.00 · 8.3%
Dy
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-3.0426
eV/atom
Corrected total energy
-83.0029
eV
Raw total energy
-78.7891
eV

Electronic Structure

Indirect band gap
3.5948
eV
Direct band gap
3.6749
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbDyO2 RbTbO2

Computed at

2024-12-04 05:41:20

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: agm033530090).

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 agm033530090
data_agm033530090
_cell_length_a     8.48558
_cell_length_b     8.48558
_cell_length_c     7.72155
_cell_angle_alpha  69.96498
_cell_angle_beta   110.03502
_cell_angle_gamma  156.06350
_cell_volume       211.29311
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.83321 0.16679 0.16685 1.00000
  Rb3 Rb 0.16679 0.83321 0.83315 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.83311 0.16689 0.66622 1.00000
  Dy2 Dy 0.16689 0.83311 0.33378 1.00000
  O1 O 0.34930 0.65070 0.87418 1.00000
  O2 O 0.68335 0.31665 0.54171 1.00000
  O3 O 0.65070 0.34930 0.12582 1.00000
  O4 O 0.01700 0.98300 0.20980 1.00000
  O5 O 0.98300 0.01700 0.79020 1.00000
  O6 O 0.31665 0.68335 0.45829 1.00000
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