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La3Cu4

Alexandria ALEX

Alex-ID: agm005486441 · Space group: I4/mmm (#139)

Basic Information

Formula
La3Cu4
Alex-ID
agm005486441
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.97
ų
Cell a
13.1588
Å
Cell b
13.1588
Å
Cell c
13.1588
Å
α angle
164.73
°
β angle
164.73
°
γ angle
21.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Cu4
La
3.00 · 42.9%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
0.0046
eV/atom
Corrected total energy
-31.3900
eV
Raw total energy
-31.3900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_122_spg139

Decomposition

LaCu LaCu2

Computed at

2023-03-20 16:38:39.700877

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: agm005486441).

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 agm005486441
data_agm005486441
_cell_length_a     13.15877
_cell_length_b     13.15877
_cell_length_c     13.15877
_cell_angle_alpha  164.73230
_cell_angle_beta   164.73230
_cell_angle_gamma  21.65665
_cell_volume       157.96973
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.68832 0.68832 0.00000 1.00000
  La3 La 0.31168 0.31168 0.00000 1.00000
  Cu1 Cu 0.88456 0.88456 0.00000 1.00000
  Cu2 Cu 0.11544 0.11544 0.00000 1.00000
  Cu3 Cu 0.57547 0.57547 0.00000 1.00000
  Cu4 Cu 0.42453 0.42453 0.00000 1.00000
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