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Y2BAu6

Alexandria ALEX

Alex-ID: agm002255481 · Space group: Fm-3m (#225)

Basic Information

Formula
Y2BAu6
Alex-ID
agm002255481
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
173.11
ų
Cell a
6.2557
Å
Cell b
6.2557
Å
Cell c
6.2557
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2BAu6
Y
2.00 · 22.2%
B
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2650
eV/atom
Formation energy
-0.3773
eV/atom
Corrected total energy
-42.6638
eV
Raw total energy
-42.6638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0574
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

YAu4 YB4 YAu3

Computed at

2018-09-30 19:29:58

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: agm002255481).

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 agm002255481
data_agm002255481
_cell_length_a     6.25572
_cell_length_b     6.25572
_cell_length_c     6.25571
_cell_angle_alpha  59.99970
_cell_angle_beta   59.99965
_cell_angle_gamma  59.99965
_cell_volume       173.10652
_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
  Au1 Au 0.24341 0.75659 0.75659 1.00000
  Au2 Au 0.75659 0.75659 0.24341 1.00000
  Au3 Au 0.24341 0.75659 0.24341 1.00000
  Au4 Au 0.75659 0.24341 0.24341 1.00000
  Au5 Au 0.75659 0.24341 0.75659 1.00000
  Au6 Au 0.24341 0.24341 0.75659 1.00000
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