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LiAgAu5

Alexandria ALEX

Alex-ID: agm005752159 · Space group: Cmmm (#65)

Basic Information

Formula
LiAgAu5
Alex-ID
agm005752159
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
134.15
ų
Cell a
5.0718
Å
Cell b
5.0718
Å
Cell c
5.6514
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAgAu5
Li
1.00 · 14.3%
Ag
1.00 · 14.3%
Au
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.1508
eV/atom
Corrected total energy
-22.2077
eV
Raw total energy
-22.2077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_730_spg65

Decomposition

AgAu AgAu6 LiAu3

Computed at

2023-07-17 12:42:40.535651

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: agm005752159).

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 agm005752159
data_agm005752159
_cell_length_a     5.07184
_cell_length_b     5.07184
_cell_length_c     5.65139
_cell_angle_alpha  90.00144
_cell_angle_beta   90.00152
_cell_angle_gamma  112.66540
_cell_volume       134.14674
_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
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.49999 0.99999 0.24794 1.00000
  Au2 Au 0.99998 0.50000 0.24794 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.00002 0.50000 0.75206 1.00000
  Au5 Au 0.50001 0.00001 0.75206 1.00000
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