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Y2GaCu3

Alexandria ALEX

Alex-ID: agm020027313 · Space group: Cm (#8)

Basic Information

Formula
Y2GaCu3
Alex-ID
agm020027313
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
111.96
ų
Cell a
5.4152
Å
Cell b
5.4152
Å
Cell c
6.9835
Å
α angle
52.44
°
β angle
127.56
°
γ angle
132.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2GaCu3
Y
2.00 · 33.3%
Ga
1.00 · 16.7%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.3520
eV/atom
Corrected total energy
-30.5472
eV
Raw total energy
-30.5472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0530
eV
DOS at Fermi level
3.3627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_15_spg166

Decomposition

YCu2 YGaCu

Computed at

2025-04-13 15:46:33

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: agm020027313).

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 agm020027313
data_agm020027313
_cell_length_a     5.41522
_cell_length_b     5.41522
_cell_length_c     6.98351
_cell_angle_alpha  52.44338
_cell_angle_beta   127.55662
_cell_angle_gamma  132.96011
_cell_volume       111.95971
_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 0.54225 0.45775 0.29472 1.00000
  Y2 Y 0.45650 0.54350 0.70595 1.00000
  Ga1 Ga 0.16802 0.83198 0.11296 1.00000
  Cu1 Cu 0.83465 0.16535 0.88527 1.00000
  Cu2 Cu 0.83493 0.16507 0.28776 1.00000
  Cu3 Cu 0.16130 0.83870 0.71332 1.00000
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