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LiSc4Ga2Cu

Alexandria ALEX

Alex-ID: agm033564567 · Space group: R-3m (#166)

Basic Information

Formula
LiSc4Ga2Cu
Alex-ID
agm033564567
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.25
ų
Cell a
8.1998
Å
Cell b
8.1998
Å
Cell c
8.1998
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc4Ga2Cu
Li
1.00 · 12.5%
Sc
4.00 · 50.0%
Ga
2.00 · 25.0%
Cu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.4130
eV/atom
Corrected total energy
-40.7622
eV
Raw total energy
-40.7622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.0197
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

Sc3Ga2 ScCu Li

Computed at

2025-01-18 12:05:57

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: agm033564567).

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 agm033564567
data_agm033564567
_cell_length_a     8.19975
_cell_length_b     8.19975
_cell_length_c     8.19975
_cell_angle_alpha  33.58239
_cell_angle_beta   33.58239
_cell_angle_gamma  33.58239
_cell_volume       150.25393
_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
  Sc1 Sc 0.62023 0.62023 0.62023 1.00000
  Sc2 Sc 0.12893 0.12893 0.12893 1.00000
  Sc3 Sc 0.87107 0.87107 0.87107 1.00000
  Sc4 Sc 0.37977 0.37977 0.37977 1.00000
  Ga1 Ga 0.25563 0.25563 0.25563 1.00000
  Ga2 Ga 0.74437 0.74437 0.74437 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
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