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Li2Ca(GaCu)2

Alexandria ALEX

Alex-ID: agm024083272 · Space group: R-3m (#166)

Basic Information

Formula
Li2Ca(GaCu)2
Alex-ID
agm024083272
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
120.25
ų
Cell a
7.8889
Å
Cell b
7.8889
Å
Cell c
7.8889
Å
α angle
31.68
°
β angle
31.68
°
γ angle
31.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca(GaCu)2
Li
2.00 · 28.6%
Ca
1.00 · 14.3%
Ga
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.2671
eV/atom
Corrected total energy
-22.0777
eV
Raw total energy
-22.0777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

CaGaCu Li2GaCu

Computed at

2025-05-05 03:58:07

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: agm024083272).

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 agm024083272
data_agm024083272
_cell_length_a     7.88889
_cell_length_b     7.88889
_cell_length_c     7.88889
_cell_angle_alpha  31.67911
_cell_angle_beta   31.67911
_cell_angle_gamma  31.67911
_cell_volume       120.24567
_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 0.14074 0.14074 0.14074 1.00000
  Li2 Li 0.85926 0.85926 0.85926 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.56858 0.56858 0.56858 1.00000
  Ga2 Ga 0.43142 0.43142 0.43142 1.00000
  Cu1 Cu 0.74880 0.74880 0.74880 1.00000
  Cu2 Cu 0.25120 0.25120 0.25120 1.00000
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