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La4Pd5Pt2

Alexandria ALEX

Alex-ID: agm005677643 · Space group: P2/m (#10)

Basic Information

Formula
La4Pd5Pt2
Alex-ID
agm005677643
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
251.18
ų
Cell a
4.0201
Å
Cell b
7.2723
Å
Cell c
8.6136
Å
α angle
85.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pd5Pt2
La
4.00 · 36.4%
Pd
5.00 · 45.5%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.9194
eV/atom
Corrected total energy
-67.9631
eV
Raw total energy
-67.9631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1088
eV
DOS at Fermi level
6.9258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

LaPd3 La3Pd5 LaPt

Computed at

2023-06-22 08:13:39.701779

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: agm005677643).

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 agm005677643
data_agm005677643
_cell_length_a     4.02015
_cell_length_b     7.27225
_cell_length_c     8.61357
_cell_angle_alpha  85.89660
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.17686
_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 0.24455 0.60082 1.00000
  La2 La 0.50000 0.76506 0.87847 1.00000
  La3 La 0.50000 0.75545 0.39918 1.00000
  La4 La 0.50000 0.23494 0.12153 1.00000
  Pd1 Pd 0.00000 0.47981 0.32696 1.00000
  Pd2 Pd 0.00000 0.84088 0.13024 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.15912 0.86976 1.00000
  Pd5 Pd 0.00000 0.52019 0.67304 1.00000
  Pt1 Pt 0.00000 0.90462 0.64448 1.00000
  Pt2 Pt 0.00000 0.09538 0.35552 1.00000
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