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LiScAu4

Alexandria ALEX

Alex-ID: agm003751698 · Space group: Cmmm (#65)

Basic Information

Formula
LiScAu4
Alex-ID
agm003751698
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
120.36
ų
Cell a
4.1531
Å
Cell b
4.1542
Å
Cell c
7.0170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
83.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiScAu4
Li
1.00 · 16.7%
Sc
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
-0.4079
eV/atom
Corrected total energy
-23.8024
eV
Raw total energy
-23.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
1.6025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1251_spg65

Decomposition

LiAu2 ScAu2

Computed at

2022-04-18 15:47:04.380763

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: agm003751698).

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 agm003751698
data_agm003751698
_cell_length_a     4.15313
_cell_length_b     4.15423
_cell_length_c     7.01701
_cell_angle_alpha  89.99535
_cell_angle_beta   90.00355
_cell_angle_gamma  83.81476
_cell_volume       120.36014
_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 0.50148 0.49729 0.99833 1.00000
  Sc1 Sc 0.00102 0.99746 0.49807 1.00000
  Au1 Au 0.50111 0.99709 0.22739 1.00000
  Au2 Au 0.50124 0.99710 0.76882 1.00000
  Au3 Au 0.00145 0.49737 0.76874 1.00000
  Au4 Au 0.00149 0.49741 0.22747 1.00000
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