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La3Zn8Pt

Alexandria ALEX

Alex-ID: agm003585010 · Space group: R3m (#160)

Basic Information

Formula
La3Zn8Pt
Alex-ID
agm003585010
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
236.83
ų
Cell a
5.5386
Å
Cell b
5.5386
Å
Cell c
9.4709
Å
α angle
73.00
°
β angle
73.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Zn8Pt
La
3.00 · 25.0%
Zn
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-0.3177
eV/atom
Corrected total energy
-34.9085
eV
Raw total energy
-34.9085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_193_spg160

Decomposition

LaZn4 LaZnPt LaZn2

Computed at

2022-04-03 23:03:03.991174

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: agm003585010).

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 agm003585010
data_agm003585010
_cell_length_a     5.53858
_cell_length_b     5.53858
_cell_length_c     9.47089
_cell_angle_alpha  72.99830
_cell_angle_beta   72.99830
_cell_angle_gamma  60.00000
_cell_volume       236.82925
_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 0.37581 0.37581 0.87258 1.00000
  La2 La 0.99468 0.99468 0.01596 1.00000
  La3 La 0.50332 0.50332 0.49005 1.00000
  Zn1 Zn 0.93404 0.43772 0.19053 1.00000
  Zn2 Zn 0.44764 0.93840 0.67557 1.00000
  Zn3 Zn 0.43772 0.43772 0.19053 1.00000
  Zn4 Zn 0.93840 0.93840 0.67557 1.00000
  Zn5 Zn 0.19067 0.19067 0.42798 1.00000
  Zn6 Zn 0.68765 0.68765 0.93706 1.00000
  Zn7 Zn 0.43772 0.93404 0.19053 1.00000
  Zn8 Zn 0.93840 0.44764 0.67557 1.00000
  Pt1 Pt 0.86397 0.86397 0.40808 1.00000
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