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TbDyY2O6

Alexandria ALEX

Alex-ID: agm060033342 · Space group: R3 (#146)

Basic Information

Formula
TbDyY2O6
Alex-ID
agm060033342
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
149.52
ų
Cell a
6.0933
Å
Cell b
6.0933
Å
Cell c
6.0933
Å
α angle
57.16
°
β angle
57.16
°
γ angle
57.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyY2O6
Tb
1.00 · 10.0%
Dy
1.00 · 10.0%
Y
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-3.9350
eV/atom
Corrected total energy
-91.2612
eV
Raw total energy
-87.0474
eV

Electronic Structure

Indirect band gap
4.3645
eV
Direct band gap
4.4919
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_231_spg2

Decomposition

Dy19Y13O48 Tb11Y5O24 Y2O3

Computed at

2024-10-28 15:00:51

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: agm060033342).

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 agm060033342
data_agm060033342
_cell_length_a     6.09334
_cell_length_b     6.09334
_cell_length_c     6.09334
_cell_angle_alpha  57.16223
_cell_angle_beta   57.16223
_cell_angle_gamma  57.16223
_cell_volume       149.51569
_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
  Tb1 Tb 0.19269 0.19269 0.19269 1.00000
  Dy1 Dy 0.69195 0.69195 0.69195 1.00000
  Y1 Y 0.47538 0.47538 0.47538 1.00000
  Y2 Y 0.97582 0.97582 0.97582 1.00000
  O1 O 0.37712 0.08328 0.79045 1.00000
  O2 O 0.79045 0.37712 0.08328 1.00000
  O3 O 0.08328 0.79045 0.37712 1.00000
  O4 O 0.58539 0.87496 0.29136 1.00000
  O5 O 0.29136 0.58539 0.87496 1.00000
  O6 O 0.87496 0.29136 0.58539 1.00000
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