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LiScAu

Alexandria ALEX

Alex-ID: agm070283237 · Space group: I4/mmm (#139)

Basic Information

Formula
LiScAu
Alex-ID
agm070283237
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.23
ų
Cell a
8.1651
Å
Cell b
8.1651
Å
Cell c
8.1651
Å
α angle
152.58
°
β angle
152.58
°
γ angle
39.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiScAu
Li
2.00 · 33.3%
Sc
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.5510
eV/atom
Corrected total energy
-26.3514
eV
Raw total energy
-26.3514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
2.3857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

ScAu Li3Au Sc2Au

Computed at

2025-04-16 16:04:42

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: agm070283237).

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 agm070283237
data_agm070283237
_cell_length_a     8.16512
_cell_length_b     8.16512
_cell_length_c     8.16512
_cell_angle_alpha  152.58154
_cell_angle_beta   152.58154
_cell_angle_gamma  39.16466
_cell_volume       115.22564
_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 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.68055 0.68055 0.00000 1.00000
  Sc2 Sc 0.31945 0.31945 0.00000 1.00000
  Au1 Au 0.13266 0.13266 0.00000 1.00000
  Au2 Au 0.86734 0.86734 0.00000 1.00000
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