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Y2Al6B

Alexandria ALEX

Alex-ID: agm002255151 · Space group: Fm-3m (#225)

Basic Information

Formula
Y2Al6B
Alex-ID
agm002255151
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
162.23
ų
Cell a
6.1219
Å
Cell b
6.1219
Å
Cell c
6.1219
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Al6B
Y
2.00 · 22.2%
B
1.00 · 11.1%
Al
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2837
eV/atom
Formation energy
-0.1379
eV/atom
Corrected total energy
-43.3182
eV
Raw total energy
-43.3182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

YAl3 YB4 Al

Computed at

2018-09-30 09:33:03

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: agm002255151).

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 agm002255151
data_agm002255151
_cell_length_a     6.12194
_cell_length_b     6.12192
_cell_length_c     6.12188
_cell_angle_alpha  59.99762
_cell_angle_beta   59.99766
_cell_angle_gamma  59.99786
_cell_volume       162.22747
_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 0.25000 0.25000 0.25000 1.00000
  Y2 Y 0.75000 0.75000 0.75000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.23543 0.76457 0.76457 1.00000
  Al2 Al 0.76457 0.76457 0.23544 1.00000
  Al3 Al 0.23543 0.76456 0.23543 1.00000
  Al4 Al 0.76457 0.23543 0.23543 1.00000
  Al5 Al 0.76457 0.23544 0.76457 1.00000
  Al6 Al 0.23543 0.23543 0.76456 1.00000
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