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Li2Mg2Au

Alexandria ALEX

Alex-ID: agm003392091 · Space group: C2/m (#12)

Basic Information

Formula
Li2Mg2Au
Alex-ID
agm003392091
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.34
ų
Cell a
4.5919
Å
Cell b
5.4068
Å
Cell c
8.6964
Å
α angle
65.88
°
β angle
74.69
°
γ angle
64.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg2Au
Li
4.00 · 40.0%
Mg
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.3345
eV/atom
Corrected total energy
-23.9330
eV
Raw total energy
-23.9330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
3.1503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

Li3Mg Li15Au4 LiMg2Au

Computed at

2022-02-11 02:09:01.930882

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: agm003392091).

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 agm003392091
data_agm003392091
_cell_length_a     4.59192
_cell_length_b     5.40676
_cell_length_c     8.69636
_cell_angle_alpha  65.88429
_cell_angle_beta   74.69162
_cell_angle_gamma  64.87172
_cell_volume       177.34047
_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 0.96890 0.21631 0.84589 1.00000
  Li2 Li 0.15407 0.25402 0.43784 1.00000
  Li3 Li 0.03110 0.78369 0.15411 1.00000
  Li4 Li 0.84593 0.74598 0.56216 1.00000
  Mg1 Mg 0.33386 0.28360 0.04869 1.00000
  Mg2 Mg 0.55681 0.23841 0.64797 1.00000
  Mg3 Mg 0.66614 0.71640 0.95131 1.00000
  Mg4 Mg 0.44319 0.76159 0.35203 1.00000
  Au1 Au 0.74697 0.24282 0.26325 1.00000
  Au2 Au 0.25303 0.75718 0.73675 1.00000
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