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Li2CaAu3

Alexandria ALEX

Alex-ID: agm034750090 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2CaAu3
Alex-ID
agm034750090
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
234.20
ų
Cell a
4.5102
Å
Cell b
4.5102
Å
Cell c
13.2942
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CaAu3
Li
4.00 · 33.3%
Ca
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.6197
eV/atom
Corrected total energy
-38.7602
eV
Raw total energy
-38.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

CaAu LiAu

Computed at

2025-04-15 06:30:20

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: agm034750090).

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 agm034750090
data_agm034750090
_cell_length_a     4.51023
_cell_length_b     4.51023
_cell_length_c     13.29424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       234.20289
_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 0.33333 0.66667 0.13427 1.00000
  Li3 Li 0.66667 0.33333 0.86573 1.00000
  Li4 Li 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.33333 0.66667 0.68337 1.00000
  Ca2 Ca 0.66667 0.33333 0.31663 1.00000
  Au1 Au 0.33333 0.66667 0.44705 1.00000
  Au2 Au 0.66667 0.33333 0.07510 1.00000
  Au3 Au 0.00000 0.00000 0.80403 1.00000
  Au4 Au 0.00000 0.00000 0.19597 1.00000
  Au5 Au 0.33333 0.66667 0.92490 1.00000
  Au6 Au 0.66667 0.33333 0.55295 1.00000
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