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La3Zn4

Alexandria ALEX

Alex-ID: agm005485405 · Space group: I4/mmm (#139)

Basic Information

Formula
La3Zn4
Alex-ID
agm005485405
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
170.46
ų
Cell a
14.5596
Å
Cell b
14.5596
Å
Cell c
14.5596
Å
α angle
166.41
°
β angle
166.41
°
γ angle
19.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Zn4
La
3.00 · 42.9%
Zn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2002
eV/atom
Formation energy
-0.1321
eV/atom
Corrected total energy
-20.8197
eV
Raw total energy
-20.8197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

LaZn LaZn2

Computed at

2023-03-20 11:19:00.868978

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: agm005485405).

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 agm005485405
data_agm005485405
_cell_length_a     14.55963
_cell_length_b     14.55963
_cell_length_c     14.55963
_cell_angle_alpha  166.40693
_cell_angle_beta   166.40693
_cell_angle_gamma  19.26914
_cell_volume       170.46447
_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
  La2 La 0.69663 0.69663 0.00000 1.00000
  La3 La 0.30337 0.30337 0.00000 1.00000
  Zn1 Zn 0.87808 0.87808 0.00000 1.00000
  Zn2 Zn 0.12192 0.12192 0.00000 1.00000
  Zn3 Zn 0.57608 0.57608 0.00000 1.00000
  Zn4 Zn 0.42392 0.42392 0.00000 1.00000
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