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Y3GaCu5

Alexandria ALEX

Alex-ID: agm072277447 · Space group: P1 (#1)

Basic Information

Formula
Y3GaCu5
Alex-ID
agm072277447
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
169.94
ų
Cell a
5.5161
Å
Cell b
5.7063
Å
Cell c
6.5871
Å
α angle
66.12
°
β angle
66.32
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3GaCu5
Y
3.00 · 33.3%
Ga
1.00 · 11.1%
Cu
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.2108
eV/atom
Corrected total energy
-45.1156
eV
Raw total energy
-45.1155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_872_spg1

Decomposition

YCu2 YGaCu

Computed at

2024-09-24 04:55:34.837288

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: agm072277447).

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 agm072277447
data_agm072277447
_cell_length_a     5.51607
_cell_length_b     5.70628
_cell_length_c     6.58707
_cell_angle_alpha  66.12009
_cell_angle_beta   66.32221
_cell_angle_gamma  70.47503
_cell_volume       169.94123
_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 0.67475 0.18454 0.43756 1.00000
  Y2 Y 0.29749 0.84251 0.03620 1.00000
  Y3 Y 0.98022 0.50210 0.62551 1.00000
  Ga1 Ga 0.73138 0.07926 0.99373 1.00000
  Cu1 Cu 0.90587 0.59828 0.05446 1.00000
  Cu2 Cu 0.12881 0.93859 0.65228 1.00000
  Cu3 Cu 0.24716 0.25206 0.24331 1.00000
  Cu4 Cu 0.53189 0.74797 0.39353 1.00000
  Cu5 Cu 0.39766 0.44845 0.81106 1.00000
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