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BaDyO3

Alexandria ALEX

Alex-ID: agm005507145 · Space group: Imma (#74)

Basic Information

Formula
BaDyO3
Alex-ID
agm005507145
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
172.56
ų
Cell a
6.2487
Å
Cell b
6.2487
Å
Cell c
6.2487
Å
α angle
120.39
°
β angle
119.58
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaDyO3
Ba
2.00 · 20.0%
Dy
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-3.1456
eV/atom
Corrected total energy
-74.2579
eV
Raw total energy
-70.0442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
8.9852
Total magnetisation
2.0495
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

BaO3 BaDy2O4 BaO

Computed at

2023-03-20 11:46:02.643810

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: agm005507145).

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 agm005507145
data_agm005507145
_cell_length_a     6.24868
_cell_length_b     6.24868
_cell_length_c     6.24868
_cell_angle_alpha  120.38545
_cell_angle_beta   119.57751
_cell_angle_gamma  90.03350
_cell_volume       172.56179
_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 0.26000 0.75000 0.51000 1.00000
  Ba2 Ba 0.74000 0.25000 0.49000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  O1 O 0.29573 0.29573 0.50000 1.00000
  O2 O 0.70427 0.20427 0.00000 1.00000
  O3 O 0.70427 0.70427 0.50000 1.00000
  O4 O 0.29573 0.79573 0.00000 1.00000
  O5 O 0.17059 0.25000 0.92059 1.00000
  O6 O 0.82941 0.75000 0.07941 1.00000
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