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LaAlZn3

Alexandria ALEX

Alex-ID: agm005808325 · Space group: I4mm (#107)

Basic Information

Formula
LaAlZn3
Alex-ID
agm005808325
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
100.58
ų
Cell a
4.3982
Å
Cell b
4.3981
Å
Cell c
6.0450
Å
α angle
68.88
°
β angle
68.88
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAlZn3
La
1.00 · 20.0%
Al
1.00 · 20.0%
Zn
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.3714
eV/atom
Corrected total energy
-14.3648
eV
Raw total energy
-14.3648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
2.4758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

LaZn4 La(AlZn)2

Computed at

2023-07-02 20:06:39.275334

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: agm005808325).

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 agm005808325
data_agm005808325
_cell_length_a     4.39818
_cell_length_b     4.39808
_cell_length_c     6.04504
_cell_angle_alpha  68.87907
_cell_angle_beta   68.87653
_cell_angle_gamma  90.09182
_cell_volume       100.57988
_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 0.40341 0.20675 0.89972 1.00000
  Al1 Al 0.02157 0.82475 0.66343 1.00000
  Zn1 Zn 0.65221 0.95584 0.40080 1.00000
  Zn2 Zn 0.15201 0.45548 0.40082 1.00000
  Zn3 Zn 0.77856 0.58237 0.14636 1.00000
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