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La(ZnCu2)4

Alexandria ALEX

Alex-ID: agm003672002 · Space group: I4/mmm (#139)

Basic Information

Formula
La(ZnCu2)4
Alex-ID
agm003672002
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
190.18
ų
Cell a
4.9358
Å
Cell b
6.6799
Å
Cell c
6.6799
Å
α angle
82.15
°
β angle
68.32
°
γ angle
68.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(ZnCu2)4
La
1.00 · 7.7%
Zn
4.00 · 30.8%
Cu
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.0649
eV/atom
Corrected total energy
-44.1640
eV
Raw total energy
-44.1640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

LaZn3Cu2 LaZn9Cu2 Cu

Computed at

2022-04-20 21:34:48.413864

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: agm003672002).

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 agm003672002
data_agm003672002
_cell_length_a     4.93579
_cell_length_b     6.67987
_cell_length_c     6.67987
_cell_angle_alpha  82.15490
_cell_angle_beta   68.31812
_cell_angle_gamma  68.31812
_cell_volume       190.17666
_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
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 1.00000 0.35763 0.64237 1.00000
  Cu2 Cu 0.00000 0.64237 0.35763 1.00000
  Cu3 Cu 0.35763 0.64237 0.64237 1.00000
  Cu4 Cu 0.64237 0.35763 0.35763 1.00000
  Cu5 Cu 0.50000 0.76961 0.23039 1.00000
  Cu6 Cu 0.50000 0.23039 0.76961 1.00000
  Cu7 Cu 0.26961 0.23039 0.23039 1.00000
  Cu8 Cu 0.73039 0.76961 0.76961 1.00000
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