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BaDy2(AuO3)2

Alexandria ALEX

Alex-ID: agm004575142 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaDy2(AuO3)2
Alex-ID
agm004575142
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.59
ų
Cell a
8.0796
Å
Cell b
7.7814
Å
Cell c
8.8873
Å
α angle
136.88
°
β angle
118.01
°
γ angle
34.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaDy2(AuO3)2
Ba
1.00 · 9.1%
Dy
2.00 · 18.2%
Au
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3654
eV/atom
Formation energy
-2.2487
eV/atom
Corrected total energy
-72.1698
eV
Raw total energy
-67.9561
eV

Electronic Structure

Indirect band gap
2.1464
eV
Direct band gap
2.2398
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_776_spg2

Decomposition

Ba2AuO3 Ba(AuO2)2 Dy2O3 Au

Computed at

2022-06-24 13:06:52.100730

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: agm004575142).

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 agm004575142
data_agm004575142
_cell_length_a     8.07961
_cell_length_b     7.78140
_cell_length_c     8.88731
_cell_angle_alpha  136.87792
_cell_angle_beta   118.01470
_cell_angle_gamma  34.11642
_cell_volume       200.58692
_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
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.80688 0.46778 0.76980 1.00000
  Dy2 Dy 0.19312 0.53222 0.23020 1.00000
  Au1 Au 0.93843 0.01617 0.84710 1.00000
  Au2 Au 0.06157 0.98383 0.15290 1.00000
  O1 O 0.72265 0.95895 0.16373 1.00000
  O2 O 0.45096 0.05620 0.82888 1.00000
  O3 O 0.13449 0.99355 0.42536 1.00000
  O4 O 0.54904 0.94380 0.17112 1.00000
  O5 O 0.86551 0.00645 0.57464 1.00000
  O6 O 0.27735 0.04105 0.83627 1.00000
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