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La4PdPt5

Alexandria ALEX

Alex-ID: agm058370655 · Space group: C2/m (#12)

Basic Information

Formula
La4PdPt5
Alex-ID
agm058370655
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.20
ų
Cell a
9.2366
Å
Cell b
9.2366
Å
Cell c
5.8940
Å
α angle
82.50
°
β angle
82.50
°
γ angle
27.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PdPt5
La
4.00 · 40.0%
Pd
1.00 · 10.0%
Pt
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-1.0762
eV/atom
Corrected total energy
-66.1044
eV
Raw total energy
-66.1044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
5.3670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_337_spg12

Decomposition

La3Pt5 LaPd3 LaPt

Computed at

2024-11-08 15:40:20.391862

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: agm058370655).

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 agm058370655
data_agm058370655
_cell_length_a     9.23661
_cell_length_b     9.23661
_cell_length_c     5.89402
_cell_angle_alpha  82.49567
_cell_angle_beta   82.49567
_cell_angle_gamma  27.64501
_cell_volume       231.19721
_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 0.60413 0.60413 0.19889 1.00000
  La2 La 0.17232 0.17232 0.67702 1.00000
  La3 La 0.82768 0.82768 0.32298 1.00000
  La4 La 0.39587 0.39587 0.80111 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.43859 0.43859 0.28151 1.00000
  Pt2 Pt 0.22804 0.22804 0.16555 1.00000
  Pt3 Pt 0.77196 0.77196 0.83445 1.00000
  Pt4 Pt 0.00000 0.00000 0.00000 1.00000
  Pt5 Pt 0.56141 0.56141 0.71849 1.00000
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