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BaDyBO4

Alexandria ALEX

Alex-ID: agm062807869 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
BaDyBO4
Alex-ID
agm062807869
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
186.98
ų
Cell a
5.0602
Å
Cell b
5.4218
Å
Cell c
7.2549
Å
α angle
90.00
°
β angle
110.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaDyBO4
Ba
2.00 · 14.3%
Dy
2.00 · 14.3%
B
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-3.3985
eV/atom
Corrected total energy
-113.6518
eV
Raw total energy
-108.0335
eV

Electronic Structure

Indirect band gap
4.3905
eV
Direct band gap
4.4580
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

Ba3Dy(BO3)3 Dy2O3

Computed at

2024-10-28 12:14:51

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: agm062807869).

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 agm062807869
data_agm062807869
_cell_length_a     5.06023
_cell_length_b     5.42181
_cell_length_c     7.25491
_cell_angle_alpha  90.00000
_cell_angle_beta   110.05267
_cell_angle_gamma  90.00000
_cell_volume       186.97657
_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 0.30885 0.25000 0.08295 1.00000
  Ba2 Ba 0.69115 0.75000 0.91705 1.00000
  Dy1 Dy 0.21583 0.25000 0.53554 1.00000
  Dy2 Dy 0.78417 0.75000 0.46446 1.00000
  B1 B 0.79453 0.25000 0.68261 1.00000
  B2 B 0.20547 0.75000 0.31739 1.00000
  O1 O 0.01667 0.52614 0.28131 1.00000
  O2 O 0.98333 0.02614 0.71869 1.00000
  O3 O 0.98333 0.47386 0.71869 1.00000
  O4 O 0.01667 0.97386 0.28131 1.00000
  O5 O 0.61475 0.25000 0.80812 1.00000
  O6 O 0.38525 0.75000 0.19188 1.00000
  O7 O 0.62287 0.25000 0.46690 1.00000
  O8 O 0.37713 0.75000 0.53310 1.00000
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