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La2Zn5Ni4

Alexandria ALEX

Alex-ID: agm005653024 · Space group: Fmmm (#69)

Basic Information

Formula
La2Zn5Ni4
Alex-ID
agm005653024
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
189.90
ų
Cell a
5.1934
Å
Cell b
5.3356
Å
Cell c
8.2634
Å
α angle
81.20
°
β angle
71.69
°
γ angle
60.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zn5Ni4
La
2.00 · 18.2%
Zn
5.00 · 45.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.3285
eV/atom
Corrected total energy
-42.9946
eV
Raw total energy
-42.9945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
6.5490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

LaZn2Ni3 LaZn3Ni2 La3Ni4

Computed at

2023-06-22 07:19:29.088542

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: agm005653024).

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 agm005653024
data_agm005653024
_cell_length_a     5.19340
_cell_length_b     5.33562
_cell_length_c     8.26342
_cell_angle_alpha  81.20311
_cell_angle_beta   71.68504
_cell_angle_gamma  60.87786
_cell_volume       189.89990
_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 0.85680 0.00000 0.28641 1.00000
  La2 La 0.14320 1.00000 0.71359 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.25000 0.50000 0.50000 1.00000
  Zn5 Zn 0.75000 0.50000 0.50000 1.00000
  Ni1 Ni 0.47504 0.30556 0.74437 1.00000
  Ni2 Ni 0.52496 0.69444 0.25563 1.00000
  Ni3 Ni 0.21941 0.30556 0.25563 1.00000
  Ni4 Ni 0.78059 0.69444 0.74437 1.00000
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