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Li5La2Au5

Alexandria ALEX

Alex-ID: agm005658953 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Li5La2Au5
Alex-ID
agm005658953
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
241.53
ų
Cell a
4.5790
Å
Cell b
5.3766
Å
Cell c
9.8105
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5La2Au5
Li
5.00 · 41.7%
La
2.00 · 16.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.5839
eV/atom
Corrected total energy
-42.8174
eV
Raw total energy
-42.8174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
5.4302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

LiLaAu2 Li3Au

Computed at

2023-06-19 02:32:51.760742

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: agm005658953).

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 agm005658953
data_agm005658953
_cell_length_a     4.57905
_cell_length_b     5.37662
_cell_length_c     9.81055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.53383
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.75291 0.24436 1.00000
  Li3 Li 0.50000 0.24709 0.75564 1.00000
  Li4 Li 0.50000 0.24709 0.24436 1.00000
  Li5 Li 0.50000 0.75291 0.75564 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.33092 1.00000
  Au2 Au 0.00000 0.00000 0.81738 1.00000
  Au3 Au 0.00000 0.00000 0.18262 1.00000
  Au4 Au 0.00000 0.50000 0.66908 1.00000
  Au5 Au 0.50000 0.00000 0.00000 1.00000
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