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La4Cu3

Alexandria ALEX

Alex-ID: agm005486436 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Cu3
Alex-ID
agm005486436
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.27
ų
Cell a
14.5268
Å
Cell b
14.5268
Å
Cell c
14.5268
Å
α angle
165.69
°
β angle
165.69
°
γ angle
20.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Cu3
La
4.00 · 57.1%
Cu
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1264
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-32.2008
eV
Raw total energy
-32.2008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4645
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A3B4_125_spg139

Decomposition

LaCu La

Computed at

2023-03-20 22:37:47.735134

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: agm005486436).

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 agm005486436
data_agm005486436
_cell_length_a     14.52676
_cell_length_b     14.52676
_cell_length_c     14.52676
_cell_angle_alpha  165.68941
_cell_angle_beta   165.68941
_cell_angle_gamma  20.29154
_cell_volume       187.27177
_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 0.83176 0.83176 0.00000 1.00000
  La2 La 0.16824 0.16824 0.00000 1.00000
  La3 La 0.56224 0.56224 0.00000 1.00000
  La4 La 0.43776 0.43776 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.73032 0.73032 0.00000 1.00000
  Cu3 Cu 0.26968 0.26968 0.00000 1.00000
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