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LiY2(GaCu4)3

Alexandria ALEX

Alex-ID: agm004498488 · Space group: R-3m (#166)

Basic Information

Formula
LiY2(GaCu4)3
Alex-ID
agm004498488
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.66
ų
Cell a
11.5810
Å
Cell b
11.5810
Å
Cell c
11.5810
Å
α angle
27.22
°
β angle
27.22
°
γ angle
27.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2(GaCu4)3
Li
1.00 · 5.6%
Y
2.00 · 11.1%
Ga
3.00 · 16.7%
Cu
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3463
eV/atom
Formation energy
0.1333
eV/atom
Corrected total energy
-71.4479
eV
Raw total energy
-71.4479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
10.4521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_97_spg166

Decomposition

Y(GaCu)2 YGaCu Li2GaCu Cu

Computed at

2022-06-20 10:49:29.032239

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: agm004498488).

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 agm004498488
data_agm004498488
_cell_length_a     11.58104
_cell_length_b     11.58104
_cell_length_c     11.58104
_cell_angle_alpha  27.21653
_cell_angle_beta   27.21653
_cell_angle_gamma  27.21653
_cell_volume       286.65677
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.64235 0.64235 0.64235 1.00000
  Y2 Y 0.35765 0.35765 0.35765 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.40397 0.40397 0.86015 1.00000
  Cu2 Cu 0.89138 0.89138 0.38579 1.00000
  Cu3 Cu 0.38579 0.89138 0.89138 1.00000
  Cu4 Cu 0.86015 0.40397 0.40397 1.00000
  Cu5 Cu 0.89138 0.38579 0.89138 1.00000
  Cu6 Cu 0.40397 0.86015 0.40397 1.00000
  Cu7 Cu 0.59603 0.59603 0.13985 1.00000
  Cu8 Cu 0.10862 0.10862 0.61421 1.00000
  Cu9 Cu 0.61421 0.10862 0.10862 1.00000
  Cu10 Cu 0.13985 0.59603 0.59603 1.00000
  Cu11 Cu 0.10862 0.61421 0.10862 1.00000
  Cu12 Cu 0.59603 0.13985 0.59603 1.00000
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