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Li2La(GeAu)2

Alexandria ALEX

Alex-ID: agm022857779 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2La(GeAu)2
Alex-ID
agm022857779
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
136.98
ų
Cell a
8.5467
Å
Cell b
8.5467
Å
Cell c
8.5467
Å
α angle
29.85
°
β angle
29.85
°
γ angle
29.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2La(GeAu)2
Li
2.00 · 28.6%
La
1.00 · 14.3%
Ge
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.6460
eV/atom
Corrected total energy
-29.0662
eV
Raw total energy
-29.0662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_187_spg12

Decomposition

LiLaGe2Au LiAu

Computed at

2024-12-08 14:44:31

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: agm022857779).

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 agm022857779
data_agm022857779
_cell_length_a     8.54670
_cell_length_b     8.54670
_cell_length_c     8.54670
_cell_angle_alpha  29.85148
_cell_angle_beta   29.85148
_cell_angle_gamma  29.85148
_cell_volume       136.97943
_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 0.85792 0.85792 0.85792 1.00000
  Li2 Li 0.14208 0.14208 0.14208 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.25312 0.25312 0.25312 1.00000
  Ge2 Ge 0.74688 0.74688 0.74688 1.00000
  Au1 Au 0.43166 0.43166 0.43166 1.00000
  Au2 Au 0.56834 0.56834 0.56834 1.00000
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