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Li2La(ZnAu)2

Alexandria ALEX

Alex-ID: agm004551985 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2La(ZnAu)2
Alex-ID
agm004551985
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.82
ų
Cell a
4.5488
Å
Cell b
4.5426
Å
Cell c
8.1621
Å
α angle
106.59
°
β angle
90.00
°
γ angle
120.05
°

Composition

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

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.5096
eV/atom
Corrected total energy
-21.4336
eV
Raw total energy
-21.4336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_341_spg12

Decomposition

LaZnAu Li2ZnAu

Computed at

2022-06-23 12:43:09.225472

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: agm004551985).

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 agm004551985
data_agm004551985
_cell_length_a     4.54881
_cell_length_b     4.54259
_cell_length_c     8.16207
_cell_angle_alpha  106.59053
_cell_angle_beta   90.00000
_cell_angle_gamma  120.04534
_cell_volume       137.82264
_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 0.14097 0.28194 0.42050 1.00000
  Li2 Li 0.85903 0.71806 0.57950 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.56857 0.13713 0.70708 1.00000
  Zn2 Zn 0.43143 0.86287 0.29292 1.00000
  Au1 Au 0.74835 0.49670 0.24318 1.00000
  Au2 Au 0.25165 0.50330 0.75682 1.00000
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