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LaCu3Ge2

Alexandria ALEX

Alex-ID: agm033292837 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaCu3Ge2
Alex-ID
agm033292837
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.92
ų
Cell a
8.3042
Å
Cell b
8.3042
Å
Cell c
9.7170
Å
α angle
75.10
°
β angle
104.90
°
γ angle
151.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCu3Ge2
La
3.00 · 16.7%
Cu
9.00 · 50.0%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.3913
eV/atom
Corrected total energy
-86.9701
eV
Raw total energy
-86.9701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0597
eV
DOS at Fermi level
6.2321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

La(CuGe)2 Cu

Computed at

2025-04-13 21:03:58

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: agm033292837).

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 agm033292837
data_agm033292837
_cell_length_a     8.30415
_cell_length_b     8.30415
_cell_length_c     9.71703
_cell_angle_alpha  75.10414
_cell_angle_beta   104.89586
_cell_angle_gamma  151.02827
_cell_volume       312.92113
_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
  La1 La 0.83919 0.16081 0.29019 1.00000
  La2 La 0.16081 0.83919 0.70981 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.95312 0.04688 0.63484 1.00000
  Cu2 Cu 0.04688 0.95312 0.36516 1.00000
  Cu3 Cu 0.79788 0.20212 0.64113 1.00000
  Cu4 Cu 0.20212 0.79788 0.35887 1.00000
  Cu5 Cu 0.36901 0.63099 0.79919 1.00000
  Cu6 Cu 0.63099 0.36901 0.20081 1.00000
  Cu7 Cu 0.50000 0.50000 0.50000 1.00000
  Cu8 Cu 0.65758 0.34242 0.96009 1.00000
  Cu9 Cu 0.34242 0.65758 0.03991 1.00000
  Ge1 Ge 0.79837 0.20163 0.89846 1.00000
  Ge2 Ge 0.20163 0.79837 0.10154 1.00000
  Ge3 Ge 0.52012 0.47988 0.76662 1.00000
  Ge4 Ge 0.47988 0.52012 0.23338 1.00000
  Ge5 Ge 0.65260 0.34740 0.46061 1.00000
  Ge6 Ge 0.34740 0.65260 0.53939 1.00000
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