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LiMg2Ga5Cu2

Alexandria ALEX

Alex-ID: agm005138935 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiMg2Ga5Cu2
Alex-ID
agm005138935
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
332.91
ų
Cell a
3.9935
Å
Cell b
9.1303
Å
Cell c
9.1303
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg2Ga5Cu2
Li
2.00 · 10.0%
Mg
4.00 · 20.0%
Ga
10.00 · 50.0%
Cu
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.1769
eV/atom
Corrected total energy
-60.6760
eV
Raw total energy
-60.6760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Mg2GaCu3 MgGa2Cu Li13(Ga7Cu2)3 MgGa

Computed at

2022-07-14 22:24:49.224259

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: agm005138935).

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 agm005138935
data_agm005138935
_cell_length_a     3.99346
_cell_length_b     9.13034
_cell_length_c     9.13034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.90766
_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
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.67765 0.17765 1.00000
  Mg2 Mg 0.00000 0.32235 0.82235 1.00000
  Mg3 Mg 0.00000 0.17765 0.32235 1.00000
  Mg4 Mg 0.00000 0.82235 0.67765 1.00000
  Ga1 Ga 0.50000 0.20509 0.06413 1.00000
  Ga2 Ga 0.50000 0.79491 0.93587 1.00000
  Ga3 Ga 0.50000 0.06413 0.79491 1.00000
  Ga4 Ga 0.50000 0.70509 0.43587 1.00000
  Ga5 Ga 0.50000 0.93587 0.20509 1.00000
  Ga6 Ga 0.50000 0.29491 0.56413 1.00000
  Ga7 Ga 0.50000 0.56413 0.70509 1.00000
  Ga8 Ga 0.50000 0.43587 0.29491 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.11862 0.61862 1.00000
  Cu2 Cu 0.00000 0.88138 0.38138 1.00000
  Cu3 Cu 0.00000 0.61862 0.88138 1.00000
  Cu4 Cu 0.00000 0.38138 0.11862 1.00000
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