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LiMg3Cu

Alexandria ALEX

Alex-ID: agm005750041 · Space group: C2/m (#12)

Basic Information

Formula
LiMg3Cu
Alex-ID
agm005750041
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.64
ų
Cell a
3.2861
Å
Cell b
6.6904
Å
Cell c
8.7162
Å
α angle
101.11
°
β angle
100.71
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg3Cu
Li
2.00 · 20.0%
Mg
6.00 · 60.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.0668
eV/atom
Corrected total energy
-22.3833
eV
Raw total energy
-22.3833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0749
eV
DOS at Fermi level
1.8064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8156_spg2

Decomposition

LiMg2Cu Li3Mg5 Mg2Cu

Computed at

2023-07-04 14:08:51.647829

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: agm005750041).

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 agm005750041
data_agm005750041
_cell_length_a     3.28606
_cell_length_b     6.69038
_cell_length_c     8.71620
_cell_angle_alpha  101.10805
_cell_angle_beta   100.70805
_cell_angle_gamma  89.91613
_cell_volume       184.64401
_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 0.82079 0.06714 0.89995 1.00000
  Li2 Li 0.00972 0.15752 0.27540 1.00000
  Mg1 Mg 0.60562 0.94334 0.46978 1.00000
  Mg2 Mg 0.22487 0.28129 0.70555 1.00000
  Mg3 Mg 0.41451 0.38690 0.08641 1.00000
  Mg4 Mg 0.22924 0.75420 0.71573 1.00000
  Mg5 Mg 0.41597 0.83773 0.08894 1.00000
  Mg6 Mg 0.60126 0.47044 0.45963 1.00000
  Cu1 Cu 0.01077 0.66324 0.28074 1.00000
  Cu2 Cu 0.81975 0.56135 0.89460 1.00000
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