Navigation

HEAS Data Platform · Materials Science Database

DyAgO3

Alexandria ALEX

Alex-ID: agm002170664 · Space group: R3c (#161)

Basic Information

Formula
DyAgO3
Alex-ID
agm002170664
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
138.62
ų
Cell a
5.9882
Å
Cell b
5.9882
Å
Cell c
5.9882
Å
α angle
56.24
°
β angle
56.24
°
γ angle
56.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAgO3
O
6.00 · 60.0%
Ag
2.00 · 20.0%
Dy
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
-2.0931
eV/atom
Corrected total energy
-65.5905
eV
Raw total energy
-61.3768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0566
eV
DOS at Fermi level
1.2136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_29_spg167

Decomposition

AgO DyO2

Computed at

2018-06-07 20:38:08

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: agm002170664).

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 agm002170664
data_agm002170664
_cell_length_a     5.98818
_cell_length_b     5.98818
_cell_length_c     5.98819
_cell_angle_alpha  56.23833
_cell_angle_beta   56.23833
_cell_angle_gamma  56.23842
_cell_volume       138.61690
_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
  O1 O 0.20506 0.87451 0.61886 1.00000
  O2 O 0.37451 0.70506 0.11886 1.00000
  O3 O 0.11886 0.37451 0.70506 1.00000
  O4 O 0.87451 0.61886 0.20506 1.00000
  O5 O 0.61886 0.20506 0.87451 1.00000
  O6 O 0.70506 0.11886 0.37451 1.00000
  Ag1 Ag 0.99524 0.99524 0.99524 1.00000
  Ag2 Ag 0.49524 0.49524 0.49524 1.00000
  Dy1 Dy 0.28804 0.28804 0.28804 1.00000
  Dy2 Dy 0.78804 0.78804 0.78804 1.00000
Get direct link