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KDy2(AuO3)2

Alexandria ALEX

Alex-ID: agm004575136 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KDy2(AuO3)2
Alex-ID
agm004575136
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
209.15
ų
Cell a
6.2820
Å
Cell b
7.5565
Å
Cell c
9.2854
Å
α angle
135.90
°
β angle
108.39
°
γ angle
46.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KDy2(AuO3)2
K
1.00 · 9.1%
Dy
2.00 · 18.2%
Au
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4008
eV/atom
Formation energy
-1.9273
eV/atom
Corrected total energy
-67.8136
eV
Raw total energy
-63.5998
eV

Electronic Structure

Indirect band gap
0.2701
eV
Direct band gap
0.4549
eV
DOS at Fermi level
0.5661
Total magnetisation
0.9963
μB

Additional Information

Prototype ID

AB2C2D6_818_spg2

Decomposition

Dy4Au2O9 KAuO2 Dy2O3 Au

Computed at

2022-06-24 16:28:32.859496

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: agm004575136).

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 agm004575136
data_agm004575136
_cell_length_a     6.28197
_cell_length_b     7.55646
_cell_length_c     9.28542
_cell_angle_alpha  135.90175
_cell_angle_beta   108.38721
_cell_angle_gamma  46.70170
_cell_volume       209.14893
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.99115 0.21365 0.90784 1.00000
  Dy2 Dy 0.00885 0.78635 0.09216 1.00000
  Au1 Au 0.32749 0.52670 0.38192 1.00000
  Au2 Au 0.67251 0.47330 0.61808 1.00000
  O1 O 0.05318 0.56496 0.18435 1.00000
  O2 O 0.52503 0.35789 0.88721 1.00000
  O3 O 0.97993 0.13181 0.10843 1.00000
  O4 O 0.47497 0.64211 0.11279 1.00000
  O5 O 0.02007 0.86819 0.89157 1.00000
  O6 O 0.94682 0.43504 0.81565 1.00000
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