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DyCd2SbO6

Alexandria ALEX

Alex-ID: agm004948680 · Space group: R3 (#146)

Basic Information

Formula
DyCd2SbO6
Alex-ID
agm004948680
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
136.50
ų
Cell a
5.6597
Å
Cell b
5.6599
Å
Cell c
5.9066
Å
α angle
61.37
°
β angle
61.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCd2SbO6
Dy
1.00 · 10.0%
Cd
2.00 · 20.0%
Sb
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-2.2846
eV/atom
Corrected total energy
-63.1680
eV
Raw total energy
-58.9543
eV

Electronic Structure

Indirect band gap
1.6879
eV
Direct band gap
1.6879
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Cd7(SbO6)2 Cd2Sb2O7 Dy3SbO7

Computed at

2022-07-29 11:09:16.385907

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: agm004948680).

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 agm004948680
data_agm004948680
_cell_length_a     5.65973
_cell_length_b     5.65993
_cell_length_c     5.90664
_cell_angle_alpha  61.37346
_cell_angle_beta   61.37355
_cell_angle_gamma  59.99931
_cell_volume       136.50240
_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
  Dy1 Dy 0.81323 0.81324 0.56029 1.00000
  Cd1 Cd 0.54130 0.54128 0.37612 1.00000
  Cd2 Cd 0.03570 0.03570 0.89296 1.00000
  Sb1 Sb 0.31878 0.31879 0.04365 1.00000
  O1 O 0.56990 0.19712 0.26062 1.00000
  O2 O 0.19712 0.97235 0.26058 1.00000
  O3 O 0.97235 0.56992 0.26061 1.00000
  O4 O 0.43634 0.66883 0.78679 1.00000
  O5 O 0.66884 0.10802 0.78680 1.00000
  O6 O 0.10804 0.43635 0.78678 1.00000
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