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LaPtAu2

Alexandria ALEX

Alex-ID: agm005735652 · Space group: C2/c (#15)

Basic Information

Formula
LaPtAu2
Alex-ID
agm005735652
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
176.25
ų
Cell a
5.3617
Å
Cell b
5.3673
Å
Cell c
7.4433
Å
α angle
68.87
°
β angle
80.22
°
γ angle
61.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPtAu2
La
2.00 · 25.0%
Pt
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.7850
eV/atom
Corrected total energy
-41.4206
eV
Raw total energy
-41.4206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2029_spg15

Decomposition

La3Pt8Au La14Au51 La15Pt32

Computed at

2023-07-12 04:58:46.914723

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: agm005735652).

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 agm005735652
data_agm005735652
_cell_length_a     5.36169
_cell_length_b     5.36734
_cell_length_c     7.44327
_cell_angle_alpha  68.86602
_cell_angle_beta   80.22378
_cell_angle_gamma  61.90409
_cell_volume       176.25154
_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 0.25000 0.13572 0.72855 1.00000
  La2 La 0.75000 0.86428 0.27145 1.00000
  Pt1 Pt 0.25000 0.75146 0.49709 1.00000
  Pt2 Pt 0.75000 0.24854 0.50291 1.00000
  Au1 Au 0.59405 0.40167 0.84315 1.00000
  Au2 Au 0.90595 0.75519 0.84315 1.00000
  Au3 Au 0.40595 0.59833 0.15685 1.00000
  Au4 Au 0.09405 0.24481 0.15685 1.00000
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