Navigation

HEAS Data Platform · Materials Science Database

DyYEr2O6

Alexandria ALEX

Alex-ID: agm065632352 · Space group: R3 (#146)

Basic Information

Formula
DyYEr2O6
Alex-ID
agm065632352
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
146.01
ų
Cell a
6.0480
Å
Cell b
6.0480
Å
Cell c
6.0480
Å
α angle
57.11
°
β angle
57.11
°
γ angle
57.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyYEr2O6
Dy
1.00 · 10.0%
Y
1.00 · 10.0%
Er
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-3.9762
eV/atom
Corrected total energy
-89.7036
eV
Raw total energy
-85.4899
eV

Electronic Structure

Indirect band gap
4.4012
eV
Direct band gap
4.5026
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Dy19Y13O48 Y2O3 Er2O3

Computed at

2024-10-28 15:02:36

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: agm065632352).

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 agm065632352
data_agm065632352
_cell_length_a     6.04801
_cell_length_b     6.04801
_cell_length_c     6.04801
_cell_angle_alpha  57.10793
_cell_angle_beta   57.10793
_cell_angle_gamma  57.10793
_cell_volume       146.00525
_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 0.69291 0.69291 0.69291 1.00000
  Y1 Y 0.19305 0.19305 0.19305 1.00000
  Er1 Er 0.47675 0.47675 0.47675 1.00000
  Er2 Er 0.97680 0.97680 0.97680 1.00000
  O1 O 0.37321 0.08915 0.78676 1.00000
  O2 O 0.78676 0.37321 0.08915 1.00000
  O3 O 0.08915 0.78676 0.37321 1.00000
  O4 O 0.58988 0.87241 0.28750 1.00000
  O5 O 0.28750 0.58988 0.87241 1.00000
  O6 O 0.87241 0.28750 0.58988 1.00000
Get direct link