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La4Zn5

Alexandria ALEX

Alex-ID: agm005504078 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Zn5
Alex-ID
agm005504078
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.18
ų
Cell a
7.1870
Å
Cell b
7.1870
Å
Cell c
7.1870
Å
α angle
96.88
°
β angle
96.88
°
γ angle
139.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Zn5
La
4.00 · 44.4%
Zn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-0.1552
eV/atom
Corrected total energy
-27.4975
eV
Raw total energy
-27.4975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2035
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

LaZn LaZn2

Computed at

2023-03-19 16:09:59.274045

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: agm005504078).

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 agm005504078
data_agm005504078
_cell_length_a     7.18695
_cell_length_b     7.18695
_cell_length_c     7.18695
_cell_angle_alpha  96.87946
_cell_angle_beta   96.87946
_cell_angle_gamma  139.50285
_cell_volume       226.17717
_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 0.31005 0.00000 0.31005 1.00000
  La2 La 0.68995 0.00000 0.68995 1.00000
  La3 La 0.00000 0.31005 0.31005 1.00000
  La4 La 0.00000 0.68995 0.68995 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.35503 0.35503 0.71007 1.00000
  Zn3 Zn 0.64497 0.64497 0.28993 1.00000
  Zn4 Zn 0.64497 0.35503 0.00000 1.00000
  Zn5 Zn 0.35503 0.64497 0.00000 1.00000
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