Navigation

HEAS Data Platform · Materials Science Database

Li2Mg(CuGe)2

Alexandria ALEX

Alex-ID: agm022539992 · Space group: R-3m (#166)

Basic Information

Formula
Li2Mg(CuGe)2
Alex-ID
agm022539992
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
104.72
ų
Cell a
4.2367
Å
Cell b
4.2367
Å
Cell c
7.1464
Å
α angle
73.76
°
β angle
106.24
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg(CuGe)2
Li
2.00 · 28.6%
Mg
1.00 · 14.3%
Cu
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.2205
eV/atom
Corrected total energy
-24.5204
eV
Raw total energy
-24.5204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0618
eV
DOS at Fermi level
1.6060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

Li2CuGe Mg2Cu3Ge LiGe

Computed at

2025-05-19 10:16:04

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: agm022539992).

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 agm022539992
data_agm022539992
_cell_length_a     4.23667
_cell_length_b     4.23667
_cell_length_c     7.14636
_cell_angle_alpha  73.76121
_cell_angle_beta   106.23879
_cell_angle_gamma  120.41244
_cell_volume       104.72220
_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 0.86368 0.13632 0.58270 1.00000
  Li2 Li 0.13632 0.86368 0.41730 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.26840 0.73160 0.80148 1.00000
  Cu2 Cu 0.73160 0.26840 0.19852 1.00000
  Ge1 Ge 0.41531 0.58469 0.25488 1.00000
  Ge2 Ge 0.58469 0.41531 0.74512 1.00000
Get direct link