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LiYb(GaCu)2

Alexandria ALEX

Alex-ID: agm098632461 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
LiYb(GaCu)2
Alex-ID
agm098632461
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
103.72
ų
Cell a
4.2973
Å
Cell b
4.2973
Å
Cell c
6.4852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiYb(GaCu)2
Li
1.00 · 16.7%
Yb
1.00 · 16.7%
Ga
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.3165
eV/atom
Corrected total energy
-19.7171
eV
Raw total energy
-19.7171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8906
Total magnetisation
0.2158
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

YbCu5 YbGaCu YbGa2Cu Li2GaCu

Computed at

2025-04-16 16:05:48

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: agm098632461).

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 agm098632461
data_agm098632461
_cell_length_a     4.29730
_cell_length_b     4.29730
_cell_length_c     6.48522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       103.71609
_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 0.50000 1.00000
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.33333 0.66667 0.69756 1.00000
  Ga2 Ga 0.66667 0.33333 0.30244 1.00000
  Cu1 Cu 0.33333 0.66667 0.30247 1.00000
  Cu2 Cu 0.66667 0.33333 0.69753 1.00000
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