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YAl5Cu7

Alexandria ALEX

Alex-ID: agm027005137 · Space group: Imm2 (#44)

Basic Information

Formula
YAl5Cu7
Alex-ID
agm027005137
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
187.75
ų
Cell a
6.6254
Å
Cell b
6.6254
Å
Cell c
6.6254
Å
α angle
135.84
°
β angle
98.51
°
γ angle
97.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl5Cu7
Y
1.00 · 7.7%
Al
5.00 · 38.5%
Cu
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.2799
eV/atom
Corrected total energy
-57.9496
eV
Raw total energy
-57.9496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_363_spg1

Decomposition

AlCu3 Y2(AlCu)5 Y(AlCu)6

Computed at

2024-11-14 01:19:04.157661

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: agm027005137).

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 agm027005137
data_agm027005137
_cell_length_a     6.62543
_cell_length_b     6.62543
_cell_length_c     6.62543
_cell_angle_alpha  135.83923
_cell_angle_beta   98.51348
_cell_angle_gamma  97.73376
_cell_volume       187.74877
_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 0.99458 0.99458 0.00000 1.00000
  Al1 Al 0.65072 0.65072 0.00000 1.00000
  Al2 Al 0.34900 0.34900 0.00000 1.00000
  Al3 Al 0.35332 0.00566 0.34765 1.00000
  Al4 Al 0.65801 0.00566 0.65235 1.00000
  Al5 Al 0.20416 0.70416 0.50000 1.00000
  Cu1 Cu 0.50073 0.50294 0.49849 1.00000
  Cu2 Cu 0.50073 0.00224 0.99779 1.00000
  Cu3 Cu 0.00445 0.50294 0.00221 1.00000
  Cu4 Cu 0.00445 0.00224 0.50151 1.00000
  Cu5 Cu 0.77903 0.27903 0.50000 1.00000
  Cu6 Cu 0.77391 0.50040 0.27350 1.00000
  Cu7 Cu 0.22690 0.50040 0.72650 1.00000
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