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LaZnCu

Alexandria ALEX

Alex-ID: agm002147140 · Space group: P-62m (#189)

Basic Information

Formula
LaZnCu
Alex-ID
agm002147140
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
191.82
ų
Cell a
4.1360
Å
Cell b
7.3179
Å
Cell c
7.3179
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZnCu
Zn
3.00 · 33.3%
Cu
3.00 · 33.3%
La
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.2478
eV/atom
Corrected total energy
-33.3266
eV
Raw total energy
-33.3266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
8.4166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

LaZn2 LaCu2

Computed at

2018-06-05 03:25:13

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: agm002147140).

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 agm002147140
data_agm002147140
_cell_length_a     4.13601
_cell_length_b     7.31792
_cell_length_c     7.31792
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.81751
_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
  Zn1 Zn 0.50000 0.77125 0.77125 1.00000
  Zn2 Zn 0.50000 0.22875 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.22875 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.33333 0.66667 1.00000
  Cu3 Cu 0.50000 0.66667 0.33333 1.00000
  La1 La 0.00000 0.00000 0.58372 1.00000
  La2 La 0.00000 0.58372 0.00000 1.00000
  La3 La 0.00000 0.41628 0.41628 1.00000
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