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La2Zn5Pt4

Alexandria ALEX

Alex-ID: agm005652598 · Space group: Fmmm (#69)

Basic Information

Formula
La2Zn5Pt4
Alex-ID
agm005652598
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
214.35
ų
Cell a
5.4016
Å
Cell b
5.5615
Å
Cell c
8.5975
Å
α angle
81.23
°
β angle
71.69
°
γ angle
60.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zn5Pt4
La
2.00 · 18.2%
Zn
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.7233
eV/atom
Corrected total energy
-48.5549
eV
Raw total energy
-48.5549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
5.1688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

La(ZnPt)2 La(Zn2Pt)2

Computed at

2023-06-22 20:41:17.731260

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: agm005652598).

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 agm005652598
data_agm005652598
_cell_length_a     5.40158
_cell_length_b     5.56146
_cell_length_c     8.59750
_cell_angle_alpha  81.22510
_cell_angle_beta   71.69130
_cell_angle_gamma  60.94651
_cell_volume       214.34587
_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 0.85132 0.00000 0.29736 1.00000
  La2 La 0.14868 1.00000 0.70264 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
  Pt1 Pt 0.78184 0.69268 0.74364 1.00000
  Pt2 Pt 0.21816 0.30732 0.25636 1.00000
  Pt3 Pt 0.52548 0.69268 0.25636 1.00000
  Pt4 Pt 0.47452 0.30732 0.74364 1.00000
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