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Li3(CaAu2)2

Alexandria ALEX

Alex-ID: agm003335641 · Space group: Cmce (#64)

Basic Information

Formula
Li3(CaAu2)2
Alex-ID
agm003335641
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
356.95
ų
Cell a
5.6220
Å
Cell b
8.0317
Å
Cell c
8.3901
Å
α angle
90.00
°
β angle
109.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(CaAu2)2
Li
6.00 · 33.3%
Ca
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.6176
eV/atom
Corrected total energy
-56.8275
eV
Raw total energy
-56.8275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
7.8024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Li4Au3 Li5Au3 CaAu

Computed at

2022-02-02 01:35:16.150895

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: agm003335641).

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 agm003335641
data_agm003335641
_cell_length_a     5.62203
_cell_length_b     8.03168
_cell_length_c     8.39006
_cell_angle_alpha  90.00000
_cell_angle_beta   109.57504
_cell_angle_gamma  90.00000
_cell_volume       356.95189
_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
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.53427 0.75000 0.56853 1.00000
  Li4 Li 0.96573 0.25000 0.43147 1.00000
  Li5 Li 0.46573 0.25000 0.43147 1.00000
  Li6 Li 0.03427 0.75000 0.56853 1.00000
  Ca1 Ca 0.11286 0.58720 0.22572 1.00000
  Ca2 Ca 0.88714 0.41280 0.77428 1.00000
  Ca3 Ca 0.38714 0.08720 0.77428 1.00000
  Ca4 Ca 0.61286 0.91280 0.22572 1.00000
  Au1 Au 0.69877 0.75000 0.89754 1.00000
  Au2 Au 0.80123 0.25000 0.10246 1.00000
  Au3 Au 0.30123 0.25000 0.10246 1.00000
  Au4 Au 0.19877 0.75000 0.89754 1.00000
  Au5 Au 0.18725 0.96446 0.37450 1.00000
  Au6 Au 0.81275 0.03554 0.62550 1.00000
  Au7 Au 0.31275 0.46446 0.62550 1.00000
  Au8 Au 0.68725 0.53554 0.37450 1.00000
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