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Li6MgAu

Alexandria ALEX

Alex-ID: agm003767367 · Space group: P2/m (#10)

Basic Information

Formula
Li6MgAu
Alex-ID
agm003767367
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
143.05
ų
Cell a
7.2511
Å
Cell b
7.3699
Å
Cell c
5.2473
Å
α angle
44.91
°
β angle
46.27
°
γ angle
60.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6MgAu
Li
6.00 · 75.0%
Mg
1.00 · 12.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.1596
eV/atom
Corrected total energy
-17.6313
eV
Raw total energy
-17.6313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

Li3Mg Li15Au4 LiMg2Au

Computed at

2022-04-20 03:18:01.382044

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: agm003767367).

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 agm003767367
data_agm003767367
_cell_length_a     7.25108
_cell_length_b     7.36993
_cell_length_c     5.24727
_cell_angle_alpha  44.90887
_cell_angle_beta   46.27276
_cell_angle_gamma  60.32853
_cell_volume       143.05004
_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 0.99096 0.50034 0.74499 1.00000
  Li2 Li 0.76434 0.99751 0.73881 1.00000
  Li3 Li 0.50112 0.23668 0.26092 1.00000
  Li4 Li 0.23566 0.00249 0.26119 1.00000
  Li5 Li 0.00904 0.49966 0.25501 1.00000
  Li6 Li 0.49888 0.76332 0.73908 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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