Navigation

HEAS Data Platform · Materials Science Database

La2Zn3Cu

Alexandria ALEX

Alex-ID: agm012417092 · Space group: Cm (#8)

Basic Information

Formula
La2Zn3Cu
Alex-ID
agm012417092
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
131.76
ų
Cell a
5.7735
Å
Cell b
5.7735
Å
Cell c
7.4112
Å
α angle
50.87
°
β angle
129.13
°
γ angle
132.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zn3Cu
La
2.00 · 33.3%
Zn
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.3090
eV/atom
Corrected total energy
-19.7038
eV
Raw total energy
-19.7038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

LaZn2 LaCu2

Computed at

2025-02-23 06:52:56

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: agm012417092).

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 agm012417092
data_agm012417092
_cell_length_a     5.77351
_cell_length_b     5.77351
_cell_length_c     7.41122
_cell_angle_alpha  50.87335
_cell_angle_beta   129.12665
_cell_angle_gamma  132.60720
_cell_volume       131.75558
_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 0.53821 0.46179 0.28726 1.00000
  La2 La 0.46105 0.53895 0.71112 1.00000
  Zn1 Zn 0.83951 0.16049 0.28329 1.00000
  Zn2 Zn 0.82982 0.17018 0.89044 1.00000
  Zn3 Zn 0.16627 0.83373 0.10477 1.00000
  Cu1 Cu 0.16475 0.83525 0.72313 1.00000
Get direct link