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Li7GeAu4

Alexandria ALEX

Alex-ID: agm003664548 · Space group: C2/m (#12)

Basic Information

Formula
Li7GeAu4
Alex-ID
agm003664548
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.35
ų
Cell a
4.7416
Å
Cell b
7.4525
Å
Cell c
6.8066
Å
α angle
65.85
°
β angle
69.62
°
γ angle
71.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7GeAu4
Li
7.00 · 58.3%
Ge
1.00 · 8.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-0.3277
eV/atom
Corrected total energy
-35.0557
eV
Raw total energy
-35.0557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Li5Au3 Li2GeAu

Computed at

2022-04-20 10:10:40.977212

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: agm003664548).

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 agm003664548
data_agm003664548
_cell_length_a     4.74157
_cell_length_b     7.45248
_cell_length_c     6.80658
_cell_angle_alpha  65.85203
_cell_angle_beta   69.61612
_cell_angle_gamma  71.45069
_cell_volume       201.34601
_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 0.79489 0.87541 0.53481 1.00000
  Li2 Li 0.20511 0.12459 0.46519 1.00000
  Li3 Li 0.07351 0.59199 0.26099 1.00000
  Li4 Li 0.92649 0.40801 0.73901 1.00000
  Li5 Li 0.23120 0.73692 0.80069 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Li7 Li 0.76880 0.26308 0.19931 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.56735 0.27369 0.59162 1.00000
  Au2 Au 0.43265 0.72631 0.40838 1.00000
  Au3 Au 0.68317 0.64027 0.99338 1.00000
  Au4 Au 0.31683 0.35973 0.00662 1.00000
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