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La3ZnCu8

Alexandria ALEX

Alex-ID: agm003585656 · Space group: P3m1 (#156)

Basic Information

Formula
La3ZnCu8
Alex-ID
agm003585656
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
210.71
ų
Cell a
5.3046
Å
Cell b
5.3046
Å
Cell c
8.6467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3ZnCu8
La
3.00 · 25.0%
Zn
1.00 · 8.3%
Cu
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.0862
eV/atom
Corrected total energy
-50.3745
eV
Raw total energy
-50.3745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

LaZn2Cu3 LaCu5 LaCu2

Computed at

2022-04-03 11:24:48.278180

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: agm003585656).

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 agm003585656
data_agm003585656
_cell_length_a     5.30461
_cell_length_b     5.30461
_cell_length_c     8.64668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       210.71093
_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 0.66667 0.33333 0.45625 1.00000
  La2 La 0.66667 0.33333 0.06291 1.00000
  La3 La 0.00000 0.00000 0.91303 1.00000
  Zn1 Zn 0.00000 0.00000 0.54056 1.00000
  Cu1 Cu 0.33333 0.66667 0.50586 1.00000
  Cu2 Cu 0.33333 0.66667 0.00996 1.00000
  Cu3 Cu 0.49493 0.98985 0.74534 1.00000
  Cu4 Cu 0.49493 0.50507 0.74534 1.00000
  Cu5 Cu 0.01015 0.50507 0.74534 1.00000
  Cu6 Cu 0.16702 0.33404 0.25849 1.00000
  Cu7 Cu 0.16702 0.83298 0.25849 1.00000
  Cu8 Cu 0.66596 0.83298 0.25849 1.00000
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