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YAl2B2O7

Alexandria ALEX

Alex-ID: agm002199716 · Space group: C2 (#5)

Basic Information

Formula
YAl2B2O7
Alex-ID
agm002199716
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
160.22
ų
Cell a
4.7175
Å
Cell b
4.7175
Å
Cell c
8.5369
Å
α angle
77.09
°
β angle
77.09
°
γ angle
60.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl2B2O7
Y
1.00 · 8.3%
B
2.00 · 16.7%
Al
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2231
eV/atom
Formation energy
-3.0976
eV/atom
Corrected total energy
-99.1873
eV
Raw total energy
-94.2713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1901
eV
DOS at Fermi level
1.1391
Total magnetisation
0.8124
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

Al5BO9 Al4B2O9 B6O YBO3

Computed at

2018-07-16 23:00:24

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: agm002199716).

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 agm002199716
data_agm002199716
_cell_length_a     4.71750
_cell_length_b     4.71750
_cell_length_c     8.53688
_cell_angle_alpha  77.08623
_cell_angle_beta   77.08623
_cell_angle_gamma  60.82784
_cell_volume       160.22173
_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 0.99959 0.00041 0.00000 1.00000
  B1 B 0.27236 0.26681 0.20308 1.00000
  B2 B 0.73320 0.72764 0.79692 1.00000
  Al1 Al 0.42102 0.42713 0.70318 1.00000
  Al2 Al 0.57287 0.57898 0.29682 1.00000
  O1 O 0.44675 0.69759 0.81579 1.00000
  O2 O 0.72385 0.03044 0.78068 1.00000
  O3 O 0.02853 0.44343 0.78836 1.00000
  O4 O 0.47331 0.52669 0.50000 1.00000
  O5 O 0.55657 0.97147 0.21164 1.00000
  O6 O 0.96956 0.27615 0.21932 1.00000
  O7 O 0.30241 0.55325 0.18421 1.00000
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