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YGa2Cu

Alexandria ALEX

Alex-ID: agm068891723 · Space group: Cmcm (#63)

Basic Information

Formula
YGa2Cu
Alex-ID
agm068891723
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
148.52
ų
Cell a
9.4915
Å
Cell b
9.4915
Å
Cell c
4.2447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGa2Cu
Y
2.00 · 25.0%
Ga
4.00 · 50.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.5108
eV/atom
Corrected total energy
-37.4499
eV
Raw total energy
-37.4499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
3.7649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

Y2Ga5Cu3 Y2Ga3Cu

Computed at

2025-01-02 08:29:08

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: agm068891723).

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 agm068891723
data_agm068891723
_cell_length_a     9.49149
_cell_length_b     9.49149
_cell_length_c     4.24473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.14499
_cell_volume       148.52456
_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 0.60604 0.39396 0.25000 1.00000
  Y2 Y 0.39396 0.60604 0.75000 1.00000
  Ga1 Ga 0.24379 0.75621 0.25000 1.00000
  Ga2 Ga 0.75621 0.24379 0.75000 1.00000
  Ga3 Ga 0.96413 0.03587 0.25000 1.00000
  Ga4 Ga 0.03587 0.96413 0.75000 1.00000
  Cu1 Cu 0.83371 0.16629 0.25000 1.00000
  Cu2 Cu 0.16629 0.83371 0.75000 1.00000
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