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La(Zn2Ni)4

Alexandria ALEX

Alex-ID: agm003671014 · Space group: I4/mmm (#139)

Basic Information

Formula
La(Zn2Ni)4
Alex-ID
agm003671014
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.42
ų
Cell a
5.0766
Å
Cell b
6.6594
Å
Cell c
6.6594
Å
α angle
81.65
°
β angle
67.59
°
γ angle
67.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Zn2Ni)4
La
1.00 · 7.7%
Zn
8.00 · 61.5%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.2637
eV/atom
Corrected total energy
-41.7169
eV
Raw total energy
-41.7169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

LaZn9Ni2 LaZn3Ni2 ZnNi

Computed at

2022-04-20 22:58:57.501297

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: agm003671014).

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 agm003671014
data_agm003671014
_cell_length_a     5.07658
_cell_length_b     6.65937
_cell_length_c     6.65937
_cell_angle_alpha  81.64628
_cell_angle_beta   67.59437
_cell_angle_gamma  67.59437
_cell_volume       192.42411
_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
  Zn1 Zn 0.00000 0.34623 0.65377 1.00000
  Zn2 Zn 0.00000 0.65377 0.34623 1.00000
  Zn3 Zn 0.34623 0.65377 0.65377 1.00000
  Zn4 Zn 0.65377 0.34623 0.34623 1.00000
  Zn5 Zn 0.50000 0.77239 0.22761 1.00000
  Zn6 Zn 0.50000 0.22761 0.77239 1.00000
  Zn7 Zn 0.27239 0.22761 0.22761 1.00000
  Zn8 Zn 0.72761 0.77239 0.77239 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
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