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Y2(GaCu)5

Alexandria ALEX

Alex-ID: agm003372974 · Space group: Pmmm (#47)

Basic Information

Formula
Y2(GaCu)5
Alex-ID
agm003372974
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
197.93
ų
Cell a
4.0364
Å
Cell b
5.2533
Å
Cell c
9.3346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(GaCu)5
Y
2.00 · 16.7%
Ga
5.00 · 41.7%
Cu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.3031
eV/atom
Corrected total energy
-52.5096
eV
Raw total energy
-52.5096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
4.5713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_54_spg47

Decomposition

Y2Ga5Cu3 Cu

Computed at

2022-02-08 15:48:07.818282

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: agm003372974).

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 agm003372974
data_agm003372974
_cell_length_a     4.03640
_cell_length_b     5.25333
_cell_length_c     9.33455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.93469
_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 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.33311 1.00000
  Ga2 Ga 0.00000 0.00000 0.81472 1.00000
  Ga3 Ga 0.00000 0.00000 0.18528 1.00000
  Ga4 Ga 0.00000 0.50000 0.66689 1.00000
  Ga5 Ga 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.74660 0.25099 1.00000
  Cu3 Cu 0.50000 0.25340 0.74901 1.00000
  Cu4 Cu 0.50000 0.25340 0.25099 1.00000
  Cu5 Cu 0.50000 0.74660 0.74901 1.00000
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