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Li(MgCu)2

Alexandria ALEX

Alex-ID: agm002930701 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li(MgCu)2
Alex-ID
agm002930701
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.58
ų
Cell a
4.1570
Å
Cell b
4.1570
Å
Cell c
6.3145
Å
α angle
70.78
°
β angle
70.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(MgCu)2
Mg
2.00 · 40.0%
Cu
2.00 · 40.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2444
eV/atom
Formation energy
0.1525
eV/atom
Corrected total energy
-12.6604
eV
Raw total energy
-12.6604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

LiMg2Cu LiMg2Cu3

Computed at

2017-06-21 12:55:16

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: agm002930701).

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 agm002930701
data_agm002930701
_cell_length_a     4.15701
_cell_length_b     4.15701
_cell_length_c     6.31452
_cell_angle_alpha  70.78205
_cell_angle_beta   70.78205
_cell_angle_gamma  90.00000
_cell_volume       96.57565
_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
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.39633 0.39633 0.20734 1.00000
  Cu2 Cu 0.60367 0.60367 0.79266 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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