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YbDyO3

Alexandria ALEX

Alex-ID: agm002302774 · Space group: C2/m (#12)

Basic Information

Formula
YbDyO3
Alex-ID
agm002302774
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.21
ų
Cell a
5.8777
Å
Cell b
5.9831
Å
Cell c
5.9830
Å
α angle
91.70
°
β angle
120.23
°
γ angle
118.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbDyO3
Yb
2.00 · 20.0%
O
6.00 · 60.0%
Dy
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2955
eV/atom
Formation energy
-3.3184
eV/atom
Corrected total energy
-75.1926
eV
Raw total energy
-70.9789
eV

Electronic Structure

Indirect band gap
0.2449
eV
Direct band gap
0.2570
eV
DOS at Fermi level
0.3695
Total magnetisation
2.0167
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

Yb2O3 Dy2O3

Computed at

2019-01-09 04:36:39

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: agm002302774).

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 agm002302774
data_agm002302774
_cell_length_a     5.87772
_cell_length_b     5.98314
_cell_length_c     5.98301
_cell_angle_alpha  91.70335
_cell_angle_beta   120.22888
_cell_angle_gamma  118.99403
_cell_volume       148.21108
_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
  Yb1 Yb 0.41309 0.21156 0.70162 1.00000
  Yb2 Yb 0.58688 0.78837 0.29838 1.00000
  O1 O 0.00014 0.18113 0.68115 1.00000
  O2 O 0.50004 0.36593 0.36615 1.00000
  O3 O 0.99981 0.81880 0.31883 1.00000
  O4 O 0.49995 0.63401 0.63385 1.00000
  O5 O 0.76485 0.17494 0.08979 1.00000
  O6 O 0.23525 0.82510 0.91022 1.00000
  Dy1 Dy 0.99999 0.99997 1.00000 1.00000
  Dy2 Dy 0.99999 0.49997 0.50000 1.00000
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