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Li2Ac(GaCu)2

Alexandria ALEX

Alex-ID: agm024381714 · Space group: R-3m (#166)

Basic Information

Formula
Li2Ac(GaCu)2
Alex-ID
agm024381714
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
129.66
ų
Cell a
4.3499
Å
Cell b
4.3499
Å
Cell c
8.2982
Å
α angle
74.75
°
β angle
105.25
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac(GaCu)2
Li
2.00 · 28.6%
Ac
1.00 · 14.3%
Ga
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.2948
eV/atom
Corrected total energy
-24.3784
eV
Raw total energy
-24.3784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

AcGa2 Li2GaCu AcCu2

Computed at

2025-04-18 11:42:49

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: agm024381714).

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 agm024381714
data_agm024381714
_cell_length_a     4.34988
_cell_length_b     4.34988
_cell_length_c     8.29822
_cell_angle_alpha  74.75122
_cell_angle_beta   105.24878
_cell_angle_gamma  119.91538
_cell_volume       129.66041
_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 0.85631 0.14369 0.56969 1.00000
  Li2 Li 0.14369 0.85631 0.43031 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.43853 0.56147 0.31329 1.00000
  Ga2 Ga 0.56147 0.43853 0.68671 1.00000
  Cu1 Cu 0.24737 0.75263 0.74245 1.00000
  Cu2 Cu 0.75263 0.24737 0.25755 1.00000
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