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Li4MgAu7

Alexandria ALEX

Alex-ID: agm006089366 · Space group: C2/m (#12)

Basic Information

Formula
Li4MgAu7
Alex-ID
agm006089366
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.29
ų
Cell a
5.4093
Å
Cell b
7.1206
Å
Cell c
9.4413
Å
α angle
84.42
°
β angle
70.33
°
γ angle
40.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4MgAu7
Li
4.00 · 33.3%
Mg
1.00 · 8.3%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.4210
eV/atom
Corrected total energy
-37.2430
eV
Raw total energy
-37.2430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_184_spg12

Decomposition

MgAu3 LiAu

Computed at

2023-08-14 05:04:11.965744

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: agm006089366).

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 agm006089366
data_agm006089366
_cell_length_a     5.40932
_cell_length_b     7.12061
_cell_length_c     9.44125
_cell_angle_alpha  84.42319
_cell_angle_beta   70.32997
_cell_angle_gamma  40.60252
_cell_volume       215.28757
_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 0.54589 0.61613 0.23170 1.00000
  Li2 Li 0.45411 0.38387 0.76830 1.00000
  Li3 Li 0.62856 0.85503 0.70938 1.00000
  Li4 Li 0.37144 0.14497 0.29062 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.83267 0.45531 0.90908 1.00000
  Au2 Au 0.16733 0.54469 0.09092 1.00000
  Au3 Au 0.05505 0.29471 0.59083 1.00000
  Au4 Au 0.94495 0.70529 0.40917 1.00000
  Au5 Au 0.28919 0.78102 0.56341 1.00000
  Au6 Au 0.50000 0.00000 0.00000 1.00000
  Au7 Au 0.71081 0.21898 0.43659 1.00000
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