Li9Ga4Au11

Alexandria ALEX

Alex-ID: agm005731433 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Li9Ga4Au11

Alex-ID

agm005731433

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

395.52

Å³

Cell a

3.1226

Cell b

11.6809

Cell c

11.6809

α angle

111.82

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li9Ga4Au11

9.00 · 37.5%

4.00 · 16.7%

11.00 · 45.8%

Energy & Stability

Energy above hull

0.0510

eV/atom

Formation energy

-0.4480

eV/atom

Corrected total energy

-76.1448

Raw total energy

-76.1448

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0046

DOS at Fermi level

4.3693

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B9C11_7_spg65

Decomposition

LiGaAu LiGaAu2 Li4GaAu5

Computed at

2023-07-11 01:11:37.560063

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: agm005731433).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005731433
data_agm005731433
_cell_length_a     3.12262
_cell_length_b     11.68087
_cell_length_c     11.68087
_cell_angle_alpha  111.82450
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       395.52172
_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 0.62247 0.15287 1.00000
  Li2 Li 0.50000 0.37753 0.84713 1.00000
  Li3 Li 0.50000 0.15287 0.62247 1.00000
  Li4 Li 0.50000 0.84713 0.37753 1.00000
  Li5 Li 0.50000 0.80015 0.96977 1.00000
  Li6 Li 0.50000 0.19985 0.03023 1.00000
  Li7 Li 0.50000 0.96977 0.80015 1.00000
  Li8 Li 0.50000 0.03023 0.19985 1.00000
  Li9 Li 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.56534 0.75893 1.00000
  Ga2 Ga 0.50000 0.43466 0.24107 1.00000
  Ga3 Ga 0.50000 0.75893 0.56534 1.00000
  Ga4 Ga 0.50000 0.24107 0.43466 1.00000
  Au1 Au 0.00000 0.60107 0.95474 1.00000
  Au2 Au 0.00000 0.39893 0.04526 1.00000
  Au3 Au 0.00000 0.95474 0.60107 1.00000
  Au4 Au 0.00000 0.04526 0.39893 1.00000
  Au5 Au 0.00000 0.62465 0.37535 1.00000
  Au6 Au 0.00000 0.37535 0.62465 1.00000
  Au7 Au 0.00000 0.82371 0.17629 1.00000
  Au8 Au 0.00000 0.17629 0.82371 1.00000
  Au9 Au 0.00000 0.00000 0.00000 1.00000
  Au10 Au 0.00000 0.75061 0.75061 1.00000
  Au11 Au 0.00000 0.24939 0.24939 1.00000

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