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LiCu4Ge

Alexandria ALEX

Alex-ID: agm003733247 · Space group: Cmcm (#63)

Basic Information

Formula
LiCu4Ge
Alex-ID
agm003733247
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
159.55
ų
Cell a
3.7026
Å
Cell b
5.1574
Å
Cell c
8.5579
Å
α angle
90.00
°
β angle
102.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu4Ge
Li
2.00 · 16.7%
Cu
8.00 · 66.7%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
0.0364
eV/atom
Corrected total energy
-45.9047
eV
Raw total energy
-45.9047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
4.1517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1094_spg63

Decomposition

Li3(CuGe)2 Ge Cu

Computed at

2023-03-29 04:13:56.129940

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: agm003733247).

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 agm003733247
data_agm003733247
_cell_length_a     3.70264
_cell_length_b     5.15745
_cell_length_c     8.55792
_cell_angle_alpha  90.00000
_cell_angle_beta   102.49345
_cell_angle_gamma  90.00000
_cell_volume       159.55370
_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 0.08306 0.25000 0.16612 1.00000
  Li2 Li 0.91694 0.75000 0.83388 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 0.65122 0.99290 0.30243 1.00000
  Cu4 Cu 0.34878 0.00710 0.69757 1.00000
  Cu5 Cu 0.34878 0.49290 0.69757 1.00000
  Cu6 Cu 0.65122 0.50710 0.30243 1.00000
  Cu7 Cu 0.07173 0.75000 0.14346 1.00000
  Cu8 Cu 0.92827 0.25000 0.85654 1.00000
  Ge1 Ge 0.22611 0.75000 0.45223 1.00000
  Ge2 Ge 0.77389 0.25000 0.54777 1.00000
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