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La3(Pt2Au)2

Alexandria ALEX

Alex-ID: agm005646819 · Space group: C2/m (#12)

Basic Information

Formula
La3(Pt2Au)2
Alex-ID
agm005646819
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.32
ų
Cell a
4.2596
Å
Cell b
6.2958
Å
Cell c
9.3681
Å
α angle
114.96
°
β angle
90.00
°
γ angle
109.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Pt2Au)2
La
3.00 · 33.3%
Pt
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-0.9309
eV/atom
Corrected total energy
-54.0669
eV
Raw total energy
-54.0669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

LaPtAu La3Pt5 La15Pt32

Computed at

2023-06-27 07:46:15.783117

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: agm005646819).

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 agm005646819
data_agm005646819
_cell_length_a     4.25964
_cell_length_b     6.29581
_cell_length_c     9.36813
_cell_angle_alpha  114.95807
_cell_angle_beta   90.00000
_cell_angle_gamma  109.77283
_cell_volume       211.32180
_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 0.64393 0.28787 0.69162 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.35607 0.71213 0.30838 1.00000
  Pt1 Pt 0.70467 0.40934 0.05149 1.00000
  Pt2 Pt 0.29533 0.59066 0.94851 1.00000
  Pt3 Pt 0.93060 0.86121 0.57958 1.00000
  Pt4 Pt 0.06940 0.13879 0.42042 1.00000
  Au1 Au 0.64728 0.29456 0.30514 1.00000
  Au2 Au 0.35272 0.70544 0.69486 1.00000
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