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LiMgAu4

Alexandria ALEX

Alex-ID: agm005752889 · Space group: C2/m (#12)

Basic Information

Formula
LiMgAu4
Alex-ID
agm005752889
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.77
ų
Cell a
3.9133
Å
Cell b
5.0790
Å
Cell c
6.6088
Å
α angle
106.07
°
β angle
72.78
°
γ angle
67.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMgAu4
Li
1.00 · 16.7%
Mg
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.4299
eV/atom
Corrected total energy
-19.1974
eV
Raw total energy
-19.1974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1155_spg12

Decomposition

MgAu3 LiAu

Computed at

2023-07-29 01:58:57.772590

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: agm005752889).

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 agm005752889
data_agm005752889
_cell_length_a     3.91330
_cell_length_b     5.07902
_cell_length_c     6.60879
_cell_angle_alpha  106.07200
_cell_angle_beta   72.77843
_cell_angle_gamma  67.34123
_cell_volume       103.77310
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.82457 0.51602 0.83484 1.00000
  Au2 Au 0.33450 0.00447 0.32653 1.00000
  Au3 Au 0.17543 0.48398 0.16516 1.00000
  Au4 Au 0.66550 0.99553 0.67347 1.00000
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