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DyBO3

Alexandria ALEX

Alex-ID: agm005284803 · Space group: P-1 (#2)

Basic Information

Formula
DyBO3
Alex-ID
agm005284803
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
229.09
ų
Cell a
6.1878
Å
Cell b
6.3918
Å
Cell c
6.4096
Å
α angle
92.57
°
β angle
107.14
°
γ angle
107.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyBO3
Dy
4.00 · 20.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-3.5289
eV/atom
Corrected total energy
-175.2006
eV
Raw total energy
-166.7731
eV

Electronic Structure

Indirect band gap
5.3628
eV
Direct band gap
5.3628
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_135_spg2

Decomposition

DyBO3

Computed at

2023-05-08 00:08:23.772839

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: agm005284803).

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 agm005284803
data_agm005284803
_cell_length_a     6.18783
_cell_length_b     6.39178
_cell_length_c     6.40957
_cell_angle_alpha  92.57197
_cell_angle_beta   107.14261
_cell_angle_gamma  107.11839
_cell_volume       229.09499
_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
  Dy1 Dy 0.54522 0.26825 0.83284 1.00000
  Dy2 Dy 0.45478 0.73175 0.16716 1.00000
  Dy3 Dy 0.94368 0.81856 0.72362 1.00000
  Dy4 Dy 0.05632 0.18144 0.27638 1.00000
  B1 B 0.97808 0.27833 0.76381 1.00000
  B2 B 0.02192 0.72167 0.23619 1.00000
  B3 B 0.48144 0.76203 0.71810 1.00000
  B4 B 0.51856 0.23797 0.28190 1.00000
  O1 O 0.41096 0.35565 0.12731 1.00000
  O2 O 0.58904 0.64435 0.87269 1.00000
  O3 O 0.45384 0.22337 0.46827 1.00000
  O4 O 0.54616 0.77663 0.53173 1.00000
  O5 O 0.88573 0.79514 0.34170 1.00000
  O6 O 0.11427 0.20486 0.65830 1.00000
  O7 O 0.65388 0.12544 0.21764 1.00000
  O8 O 0.34612 0.87456 0.78236 1.00000
  O9 O 0.13128 0.87117 0.11378 1.00000
  O10 O 0.86872 0.12883 0.88622 1.00000
  O11 O 0.07489 0.53033 0.24980 1.00000
  O12 O 0.92511 0.46967 0.75020 1.00000
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