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Li4Mg4Cu3

Alexandria ALEX

Alex-ID: agm005708657 · Space group: P-1 (#2)

Basic Information

Formula
Li4Mg4Cu3
Alex-ID
agm005708657
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.39
ų
Cell a
2.9002
Å
Cell b
4.5497
Å
Cell c
14.0461
Å
α angle
82.32
°
β angle
83.21
°
γ angle
89.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg4Cu3
Li
4.00 · 36.4%
Mg
4.00 · 36.4%
Cu
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0732
eV/atom
Formation energy
-0.0027
eV/atom
Corrected total energy
-26.5436
eV
Raw total energy
-26.5436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_75_spg12

Decomposition

Li3Mg LiMg2Cu LiMg2Cu3

Computed at

2023-06-29 20:55:09.152573

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: agm005708657).

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 agm005708657
data_agm005708657
_cell_length_a     2.90019
_cell_length_b     4.54971
_cell_length_c     14.04609
_cell_angle_alpha  82.32160
_cell_angle_beta   83.21087
_cell_angle_gamma  89.03924
_cell_volume       182.38879
_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 0.24582 0.44737 0.08274 1.00000
  Li2 Li 0.75415 0.55266 0.91726 1.00000
  Li3 Li 0.09539 0.18554 0.64563 1.00000
  Li4 Li 0.90458 0.81449 0.35437 1.00000
  Mg1 Mg 0.48688 0.90244 0.17612 1.00000
  Mg2 Mg 0.69030 0.72131 0.56600 1.00000
  Mg3 Mg 0.30967 0.27872 0.43400 1.00000
  Mg4 Mg 0.51310 0.09759 0.82388 1.00000
  Cu1 Cu 0.86621 0.36061 0.25948 1.00000
  Cu2 Cu 0.13376 0.63941 0.74052 1.00000
  Cu3 Cu 0.99999 0.00001 0.00000 1.00000
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