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As2Pt3Au2

Alexandria ALEX

Alex-ID: agm009779042 · Space group: C2/m (#12)

Basic Information

Formula
As2Pt3Au2
Alex-ID
agm009779042
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.68
ų
Cell a
3.5373
Å
Cell b
5.7390
Å
Cell c
6.5304
Å
α angle
77.49
°
β angle
90.14
°
γ angle
71.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2Pt3Au2
As
2.00 · 28.6%
Pt
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1979
eV/atom
Formation energy
-0.0253
eV/atom
Corrected total energy
-34.2949
eV
Raw total energy
-34.2949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
2.7984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

PtAu6 As2Pt Pt

Computed at

2024-03-22 06:44:41.901381

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: agm009779042).

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 agm009779042
data_agm009779042
_cell_length_a     3.53725
_cell_length_b     5.73901
_cell_length_c     6.53044
_cell_angle_alpha  77.49278
_cell_angle_beta   90.13610
_cell_angle_gamma  71.90556
_cell_volume       122.67658
_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
  As1 As 0.60169 0.79320 0.77497 1.00000
  As2 As 0.39831 0.20680 0.22503 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.72045 0.55979 0.16017 1.00000
  Pt3 Pt 0.27955 0.44021 0.83983 1.00000
  Au1 Au 0.87231 0.25516 0.57322 1.00000
  Au2 Au 0.12769 0.74484 0.42678 1.00000
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