Navigation

HEAS Data Platform · Materials Science Database

DyY3O6

Alexandria ALEX

Alex-ID: agm006022945 · Space group: R-3 (#148)

Basic Information

Formula
DyY3O6
Alex-ID
agm006022945
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
307.26
ų
Cell a
6.7503
Å
Cell b
6.7503
Å
Cell c
6.7503
Å
α angle
91.51
°
β angle
91.51
°
γ angle
91.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3O6
Dy
2.00 · 10.0%
Y
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-3.9567
eV/atom
Corrected total energy
-186.6184
eV
Raw total energy
-178.1909
eV

Electronic Structure

Indirect band gap
4.0720
eV
Direct band gap
4.0720
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Dy19Y13O48 Y2O3

Computed at

2023-09-19 14:21:27

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: agm006022945).

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 agm006022945
data_agm006022945
_cell_length_a     6.75025
_cell_length_b     6.75025
_cell_length_c     6.75025
_cell_angle_alpha  91.50821
_cell_angle_beta   91.50821
_cell_angle_gamma  91.50821
_cell_volume       307.25611
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.44404 0.93643 0.74865 1.00000
  Y2 Y 0.93643 0.74865 0.44404 1.00000
  Y3 Y 0.25135 0.55596 0.06357 1.00000
  Y4 Y 0.74865 0.44404 0.93643 1.00000
  Y5 Y 0.06357 0.25135 0.55596 1.00000
  Y6 Y 0.55596 0.06357 0.25135 1.00000
  O1 O 0.31546 0.90527 0.07076 1.00000
  O2 O 0.09473 0.92924 0.68454 1.00000
  O3 O 0.60170 0.81732 0.46966 1.00000
  O4 O 0.92924 0.68454 0.09473 1.00000
  O5 O 0.46966 0.60170 0.81732 1.00000
  O6 O 0.18268 0.53034 0.39830 1.00000
  O7 O 0.81732 0.46966 0.60170 1.00000
  O8 O 0.53034 0.39830 0.18268 1.00000
  O9 O 0.07076 0.31546 0.90527 1.00000
  O10 O 0.39830 0.18268 0.53034 1.00000
  O11 O 0.90527 0.07076 0.31546 1.00000
  O12 O 0.68454 0.09473 0.92924 1.00000
Get direct link