Navigation

HEAS Data Platform · Materials Science Database

Li4CaAu8

Alexandria ALEX

Alex-ID: agm003672297 · Space group: I4/mmm (#139)

Basic Information

Formula
Li4CaAu8
Alex-ID
agm003672297
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.05
ų
Cell a
5.2892
Å
Cell b
7.0655
Å
Cell c
7.0655
Å
α angle
81.95
°
β angle
68.02
°
γ angle
68.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CaAu8
Li
4.00 · 30.8%
Ca
1.00 · 7.7%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.4815
eV/atom
Corrected total energy
-42.1358
eV
Raw total energy
-42.1358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0840
eV
DOS at Fermi level
3.7673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Li3Au5 Ca2Au7 LiAu

Computed at

2022-04-28 17:34:33.412523

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: agm003672297).

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 agm003672297
data_agm003672297
_cell_length_a     5.28923
_cell_length_b     7.06545
_cell_length_c     7.06545
_cell_angle_alpha  81.94624
_cell_angle_beta   68.01880
_cell_angle_gamma  68.01880
_cell_volume       227.04884
_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 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.33975 0.66025 1.00000
  Au2 Au 0.00000 0.66025 0.33975 1.00000
  Au3 Au 0.33975 0.66025 0.66025 1.00000
  Au4 Au 0.66025 0.33975 0.33975 1.00000
  Au5 Au 0.50000 0.77877 0.22123 1.00000
  Au6 Au 0.50000 0.22123 0.77877 1.00000
  Au7 Au 0.27877 0.22123 0.22123 1.00000
  Au8 Au 0.72123 0.77877 0.77877 1.00000
Get direct link