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La3(GaCu)2

Alexandria ALEX

Alex-ID: agm011295033 · Space group: C2/m (#12)

Basic Information

Formula
La3(GaCu)2
Alex-ID
agm011295033
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.59
ų
Cell a
6.0581
Å
Cell b
6.0581
Å
Cell c
7.4438
Å
α angle
71.05
°
β angle
108.95
°
γ angle
136.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(GaCu)2
La
3.00 · 42.9%
Ga
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.3832
eV/atom
Corrected total energy
-31.8429
eV
Raw total energy
-31.8429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

LaGa LaCu2

Computed at

2025-04-18 00:46:22

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: agm011295033).

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 agm011295033
data_agm011295033
_cell_length_a     6.05807
_cell_length_b     6.05807
_cell_length_c     7.44379
_cell_angle_alpha  71.04711
_cell_angle_beta   108.95289
_cell_angle_gamma  136.68719
_cell_volume       175.58725
_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 0.31628 0.68372 0.85172 1.00000
  La2 La 0.68372 0.31628 0.14828 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.97212 0.02788 0.16073 1.00000
  Ga2 Ga 0.02788 0.97212 0.83927 1.00000
  Cu1 Cu 0.80678 0.19322 0.56993 1.00000
  Cu2 Cu 0.19322 0.80678 0.43007 1.00000
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