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Y3B3O7

Alexandria ALEX

Alex-ID: agm005276782 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Y3B3O7
Alex-ID
agm005276782
Elements
3
Sites
26
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
337.19
ų
Cell a
4.0145
Å
Cell b
4.0145
Å
Cell c
25.1882
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3B3O7
Y
6.00 · 23.1%
B
6.00 · 23.1%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.4305
eV/atom
Formation energy
-2.8687
eV/atom
Corrected total energy
-222.8434
eV
Raw total energy
-213.0113
eV

Electronic Structure

Indirect band gap
0.8779
eV
Direct band gap
1.0874
eV
DOS at Fermi level
-0.0484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C7_9_spg38

Decomposition

YBO3 YB4 Y2O3

Computed at

2023-05-10 12:31:47.473456

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: agm005276782).

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 agm005276782
data_agm005276782
_cell_length_a     4.01451
_cell_length_b     4.01451
_cell_length_c     25.18818
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.83544
_cell_volume       337.19012
_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 0.00542 0.99458 0.75443 1.00000
  Y2 Y 0.00993 0.99007 0.91804 1.00000
  Y3 Y 0.00993 0.99007 0.08196 1.00000
  Y4 Y 0.00542 0.99458 0.24557 1.00000
  Y5 Y 0.00492 0.99508 0.41837 1.00000
  Y6 Y 0.00492 0.99508 0.58163 1.00000
  B1 B 0.24770 0.75230 0.83620 1.00000
  B2 B 0.24770 0.75230 0.16380 1.00000
  B3 B 0.24616 0.75384 0.50000 1.00000
  B4 B 0.77154 0.22846 0.00000 1.00000
  B5 B 0.63824 0.36176 0.33200 1.00000
  B6 B 0.63824 0.36176 0.66800 1.00000
  O1 O 0.34362 0.65638 0.78790 1.00000
  O2 O 0.34704 0.65296 0.11626 1.00000
  O3 O 0.34444 0.65556 0.45210 1.00000
  O4 O 0.34362 0.65638 0.21210 1.00000
  O5 O 0.34704 0.65296 0.88374 1.00000
  O6 O 0.34444 0.65556 0.54790 1.00000
  O7 O 0.67469 0.32531 0.04797 1.00000
  O8 O 0.67598 0.32402 0.38397 1.00000
  O9 O 0.67602 0.32398 0.71996 1.00000
  O10 O 0.67602 0.32398 0.28004 1.00000
  O11 O 0.67469 0.32531 0.95203 1.00000
  O12 O 0.67598 0.32402 0.61603 1.00000
  O13 O 0.02315 0.97685 0.33197 1.00000
  O14 O 0.02315 0.97685 0.66803 1.00000
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