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La3Zn2Cu3

Alexandria ALEX

Alex-ID: agm005575772 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
La3Zn2Cu3
Alex-ID
agm005575772
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
721.62
ų
Cell a
5.8258
Å
Cell b
8.0892
Å
Cell c
15.3125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Zn2Cu3
La
12.00 · 37.5%
Zn
8.00 · 25.0%
Cu
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.2045
eV/atom
Corrected total energy
-125.8177
eV
Raw total energy
-125.8177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
26.8195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_199_spg62

Decomposition

LaZn2 LaZn LaCu2

Computed at

2023-06-06 02:55:06.027751

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: agm005575772).

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 agm005575772
data_agm005575772
_cell_length_a     5.82584
_cell_length_b     8.08915
_cell_length_c     15.31250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       721.61768
_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 0.14877 0.45516 0.39798 1.00000
  La2 La 0.64877 0.04484 0.60202 1.00000
  La3 La 0.85123 0.54484 0.89798 1.00000
  La4 La 0.35123 0.95516 0.10202 1.00000
  La5 La 0.85123 0.54484 0.60202 1.00000
  La6 La 0.35123 0.95516 0.39798 1.00000
  La7 La 0.14877 0.45516 0.10202 1.00000
  La8 La 0.64877 0.04484 0.89798 1.00000
  La9 La 0.61872 0.32665 0.25000 1.00000
  La10 La 0.11872 0.17335 0.75000 1.00000
  La11 La 0.38128 0.67335 0.75000 1.00000
  La12 La 0.88128 0.82665 0.25000 1.00000
  Zn1 Zn 0.86122 0.11550 0.40019 1.00000
  Zn2 Zn 0.36122 0.38450 0.59981 1.00000
  Zn3 Zn 0.13878 0.88450 0.90019 1.00000
  Zn4 Zn 0.63878 0.61550 0.09981 1.00000
  Zn5 Zn 0.13878 0.88450 0.59981 1.00000
  Zn6 Zn 0.63878 0.61550 0.40019 1.00000
  Zn7 Zn 0.86122 0.11550 0.09981 1.00000
  Zn8 Zn 0.36122 0.38450 0.90019 1.00000
  Cu1 Cu 0.09577 0.17966 0.25000 1.00000
  Cu2 Cu 0.59577 0.32034 0.75000 1.00000
  Cu3 Cu 0.90423 0.82034 0.75000 1.00000
  Cu4 Cu 0.40423 0.67966 0.25000 1.00000
  Cu5 Cu 0.60201 0.32515 0.46251 1.00000
  Cu6 Cu 0.10201 0.17485 0.53749 1.00000
  Cu7 Cu 0.39799 0.67485 0.96251 1.00000
  Cu8 Cu 0.89799 0.82515 0.03749 1.00000
  Cu9 Cu 0.39799 0.67485 0.53749 1.00000
  Cu10 Cu 0.89799 0.82515 0.46251 1.00000
  Cu11 Cu 0.60201 0.32515 0.03749 1.00000
  Cu12 Cu 0.10201 0.17485 0.96251 1.00000
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