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YGaCu6

Alexandria ALEX

Alex-ID: agm003776321 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
YGaCu6
Alex-ID
agm003776321
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
117.79
ų
Cell a
4.9020
Å
Cell b
4.9020
Å
Cell c
4.9020
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGaCu6
Y
1.00 · 12.5%
Ga
1.00 · 12.5%
Cu
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2531
eV/atom
Formation energy
0.0602
eV/atom
Corrected total energy
-33.9703
eV
Raw total energy
-33.9703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0714
eV
DOS at Fermi level
2.5538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

YGaCu Cu

Computed at

2022-04-20 00:34:32.313397

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: agm003776321).

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 agm003776321
data_agm003776321
_cell_length_a     4.90196
_cell_length_b     4.90196
_cell_length_c     4.90196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.78992
_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 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.75850 0.00000 1.00000
  Cu2 Cu 0.75850 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.24150 1.00000
  Cu4 Cu 0.24150 0.00000 0.50000 1.00000
  Cu5 Cu 0.50000 0.24150 0.00000 1.00000
  Cu6 Cu 0.00000 0.50000 0.75850 1.00000
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