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La2Zn12Pt5

Alexandria ALEX

Alex-ID: agm005676530 · Space group: R-3m (#166)

Basic Information

Formula
La2Zn12Pt5
Alex-ID
agm005676530
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
328.36
ų
Cell a
6.9294
Å
Cell b
6.9294
Å
Cell c
6.9294
Å
α angle
84.47
°
β angle
84.47
°
γ angle
84.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zn12Pt5
La
2.00 · 10.5%
Zn
12.00 · 63.2%
Pt
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.4631
eV/atom
Corrected total energy
-64.4330
eV
Raw total energy
-64.4330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

LaZn9Pt2 Zn3Pt La(Zn2Pt)2

Computed at

2023-06-26 15:20:38.254954

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: agm005676530).

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 agm005676530
data_agm005676530
_cell_length_a     6.92937
_cell_length_b     6.92937
_cell_length_c     6.92937
_cell_angle_alpha  84.47123
_cell_angle_beta   84.47124
_cell_angle_gamma  84.47123
_cell_volume       328.35793
_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 0.66703 0.66703 0.66703 1.00000
  La2 La 0.33297 0.33297 0.33297 1.00000
  Zn1 Zn 0.28506 0.71494 1.00000 1.00000
  Zn2 Zn 0.71494 0.00000 0.28506 1.00000
  Zn3 Zn 0.00000 0.28506 0.71494 1.00000
  Zn4 Zn 0.71494 0.28506 0.00000 1.00000
  Zn5 Zn 0.28506 1.00000 0.71494 1.00000
  Zn6 Zn 1.00000 0.71494 0.28506 1.00000
  Zn7 Zn 0.34701 0.34701 0.84846 1.00000
  Zn8 Zn 0.34701 0.84846 0.34701 1.00000
  Zn9 Zn 0.84846 0.34701 0.34701 1.00000
  Zn10 Zn 0.65299 0.15154 0.65299 1.00000
  Zn11 Zn 0.65299 0.65299 0.15154 1.00000
  Zn12 Zn 0.15154 0.65299 0.65299 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.89119 0.89119 0.89119 1.00000
  Pt5 Pt 0.10881 0.10881 0.10881 1.00000
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