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La2GaCu2

Alexandria ALEX

Alex-ID: agm005415095 · Space group: I4/mmm (#139)

Basic Information

Formula
La2GaCu2
Alex-ID
agm005415095
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.68
ų
Cell a
9.4585
Å
Cell b
9.4585
Å
Cell c
9.4585
Å
α angle
158.29
°
β angle
158.29
°
γ angle
30.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2GaCu2
La
2.00 · 40.0%
Ga
1.00 · 20.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1853
eV/atom
Formation energy
-0.1632
eV/atom
Corrected total energy
-22.0202
eV
Raw total energy
-22.0202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

LaGa LaCu2

Computed at

2023-03-17 13:30:13.464517

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: agm005415095).

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 agm005415095
data_agm005415095
_cell_length_a     9.45854
_cell_length_b     9.45854
_cell_length_c     9.45854
_cell_angle_alpha  158.29243
_cell_angle_beta   158.29243
_cell_angle_gamma  30.88856
_cell_volume       115.68451
_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 0.61041 0.61041 0.00000 1.00000
  La2 La 0.38959 0.38959 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
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