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YBO3

Alexandria ALEX

Alex-ID: agm003239294 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
YBO3
Alex-ID
agm003239294
Elements
3
Sites
30
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
335.99
ų
Cell a
6.6026
Å
Cell b
6.6026
Å
Cell c
8.9057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YBO3
Y
6.00 · 20.0%
B
6.00 · 20.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.5338
eV/atom
Corrected total energy
-274.1044
eV
Raw total energy
-261.4632
eV

Electronic Structure

Indirect band gap
5.1683
eV
Direct band gap
5.2113
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_176_spg63

Decomposition

YBO3

Computed at

2021-12-15 01:14:05.534113

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: agm003239294).

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 agm003239294
data_agm003239294
_cell_length_a     6.60256
_cell_length_b     6.60256
_cell_length_c     8.90575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.06979
_cell_volume       335.98548
_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
  Y1 Y 0.32935 0.67065 0.50000 1.00000
  Y2 Y 0.32935 0.67065 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.67065 0.32935 0.50000 1.00000
  Y6 Y 0.67065 0.32935 0.00000 1.00000
  B1 B 0.33443 0.09404 0.75000 1.00000
  B2 B 0.09404 0.33443 0.75000 1.00000
  B3 B 0.57590 0.57590 0.75000 1.00000
  B4 B 0.42410 0.42410 0.25000 1.00000
  B5 B 0.66557 0.90596 0.25000 1.00000
  B6 B 0.90596 0.66557 0.25000 1.00000
  O1 O 0.44804 0.66532 0.25000 1.00000
  O2 O 0.66532 0.44804 0.25000 1.00000
  O3 O 0.88173 0.88173 0.25000 1.00000
  O4 O 0.11827 0.11827 0.75000 1.00000
  O5 O 0.55196 0.33468 0.75000 1.00000
  O6 O 0.33468 0.55196 0.75000 1.00000
  O7 O 0.01582 0.66626 0.10852 1.00000
  O8 O 0.01582 0.66626 0.39148 1.00000
  O9 O 0.66626 0.01582 0.10852 1.00000
  O10 O 0.66626 0.01582 0.39148 1.00000
  O11 O 0.31586 0.31586 0.10690 1.00000
  O12 O 0.31586 0.31586 0.39310 1.00000
  O13 O 0.68414 0.68414 0.60690 1.00000
  O14 O 0.68414 0.68414 0.89310 1.00000
  O15 O 0.98418 0.33374 0.60852 1.00000
  O16 O 0.98418 0.33374 0.89148 1.00000
  O17 O 0.33374 0.98418 0.60852 1.00000
  O18 O 0.33374 0.98418 0.89148 1.00000
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