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La4Zn2Pd

Alexandria ALEX

Alex-ID: agm005992738 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La4Zn2Pd
Alex-ID
agm005992738
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.50
ų
Cell a
6.4076
Å
Cell b
6.4076
Å
Cell c
6.4076
Å
α angle
108.85
°
β angle
109.78
°
γ angle
109.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Zn2Pd
La
4.00 · 57.1%
Zn
2.00 · 28.6%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-0.3152
eV/atom
Corrected total energy
-29.6656
eV
Raw total energy
-29.6656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
7.4152
Total magnetisation
0.0078
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

LaZn La7Pd3 LaPd

Computed at

2023-10-16 12:49:24

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: agm005992738).

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 agm005992738
data_agm005992738
_cell_length_a     6.40762
_cell_length_b     6.40762
_cell_length_c     6.40762
_cell_angle_alpha  108.84656
_cell_angle_beta   109.78445
_cell_angle_gamma  109.78444
_cell_volume       202.50181
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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