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Li(MgAu)3

Alexandria ALEX

Alex-ID: agm003545246 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li(MgAu)3
Alex-ID
agm003545246
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.43
ų
Cell a
6.7237
Å
Cell b
6.7237
Å
Cell c
6.9647
Å
α angle
90.38
°
β angle
90.38
°
γ angle
119.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(MgAu)3
Li
2.00 · 14.3%
Mg
6.00 · 42.9%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-0.4322
eV/atom
Corrected total energy
-39.1104
eV
Raw total energy
-39.1104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0628
eV
DOS at Fermi level
2.4162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_430_spg12

Decomposition

LiMg3Au2 LiMg5Au6 LiMg2Au3

Computed at

2022-04-25 20:50:38.813367

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: agm003545246).

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 agm003545246
data_agm003545246
_cell_length_a     6.72366
_cell_length_b     6.72366
_cell_length_c     6.96468
_cell_angle_alpha  90.37873
_cell_angle_beta   90.37873
_cell_angle_gamma  119.34725
_cell_volume       274.42559
_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 0.68854 0.68854 0.04690 1.00000
  Li2 Li 0.31146 0.31146 0.95310 1.00000
  Mg1 Mg 0.69706 0.69706 0.43192 1.00000
  Mg2 Mg 0.19684 0.80316 0.50000 1.00000
  Mg3 Mg 0.80316 0.19684 0.50000 1.00000
  Mg4 Mg 0.19547 0.80453 0.00000 1.00000
  Mg5 Mg 0.80453 0.19547 0.00000 1.00000
  Mg6 Mg 0.30294 0.30294 0.56808 1.00000
  Au1 Au 0.02945 0.02945 0.23953 1.00000
  Au2 Au 0.74255 0.47207 0.75028 1.00000
  Au3 Au 0.47207 0.74255 0.75028 1.00000
  Au4 Au 0.25745 0.52793 0.24972 1.00000
  Au5 Au 0.52793 0.25745 0.24972 1.00000
  Au6 Au 0.97055 0.97055 0.76047 1.00000
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