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La3Pt2Au

Alexandria ALEX

Alex-ID: agm005802583 · Space group: Cmcm (#63)

Basic Information

Formula
La3Pt2Au
Alex-ID
agm005802583
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
338.83
ų
Cell a
4.8413
Å
Cell b
7.5354
Å
Cell c
9.8076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pt2Au
La
6.00 · 50.0%
Pt
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2607
eV/atom
Formation energy
-0.8004
eV/atom
Corrected total energy
-70.0761
eV
Raw total energy
-70.0761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
10.2996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

La2PtAu LaPt

Computed at

2023-08-19 04:21:39.709285

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: agm005802583).

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 agm005802583
data_agm005802583
_cell_length_a     4.84127
_cell_length_b     7.53537
_cell_length_c     9.80762
_cell_angle_alpha  89.99995
_cell_angle_beta   90.00016
_cell_angle_gamma  108.73772
_cell_volume       338.82650
_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 0.62748 0.25497 0.04636 1.00000
  La2 La 0.12227 0.24454 0.75000 1.00000
  La3 La 0.62748 0.25497 0.45364 1.00000
  La4 La 0.87773 0.75546 0.25000 1.00000
  La5 La 0.37252 0.74503 0.95364 1.00000
  La6 La 0.37252 0.74503 0.54636 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.47805 0.95610 0.25000 1.00000
  Pt4 Pt 0.52195 0.04390 0.75000 1.00000
  Au1 Au 0.23110 0.46220 0.25000 1.00000
  Au2 Au 0.76890 0.53780 0.75000 1.00000
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