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La5Zn2Cu5

Alexandria ALEX

Alex-ID: agm005666041 · Space group: C2/m (#12)

Basic Information

Formula
La5Zn2Cu5
Alex-ID
agm005666041
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.79
ų
Cell a
4.2161
Å
Cell b
8.2599
Å
Cell c
8.7184
Å
α angle
87.57
°
β angle
76.01
°
γ angle
75.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Zn2Cu5
La
5.00 · 41.7%
Zn
2.00 · 16.7%
Cu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.1391
eV/atom
Corrected total energy
-49.6624
eV
Raw total energy
-49.6624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
10.0706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

LaZn LaCu2 LaCu

Computed at

2023-06-19 02:25:10.315654

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: agm005666041).

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 agm005666041
data_agm005666041
_cell_length_a     4.21612
_cell_length_b     8.25994
_cell_length_c     8.71837
_cell_angle_alpha  87.57417
_cell_angle_beta   76.00746
_cell_angle_gamma  75.21361
_cell_volume       284.79043
_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 0.50000 0.50000 1.00000
  La2 La 0.68384 0.72481 0.90750 1.00000
  La3 La 0.38404 0.91467 0.31725 1.00000
  La4 La 0.61596 0.08533 0.68275 1.00000
  La5 La 0.31616 0.27519 0.09250 1.00000
  Zn1 Zn 0.37871 0.47075 0.77183 1.00000
  Zn2 Zn 0.62129 0.52925 0.22817 1.00000
  Cu1 Cu 0.71345 0.22474 0.34837 1.00000
  Cu2 Cu 0.92230 0.31360 0.84180 1.00000
  Cu3 Cu 0.07770 0.68640 0.15820 1.00000
  Cu4 Cu 0.28655 0.77526 0.65163 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
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