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In2PtAu

Alexandria ALEX

Alex-ID: agm005777604 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
In2PtAu
Alex-ID
agm005777604
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
165.21
ų
Cell a
3.7794
Å
Cell b
6.2429
Å
Cell c
7.2526
Å
α angle
90.00
°
β angle
105.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2PtAu
In
4.00 · 50.0%
Pt
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-0.2781
eV/atom
Corrected total energy
-32.0338
eV
Raw total energy
-32.0338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
2.3981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7069_spg63

Decomposition

In2PtAu

Computed at

2023-07-12 03:38:48.542284

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: agm005777604).

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 agm005777604
data_agm005777604
_cell_length_a     3.77937
_cell_length_b     6.24292
_cell_length_c     7.25256
_cell_angle_alpha  90.00000
_cell_angle_beta   105.10297
_cell_angle_gamma  90.00000
_cell_volume       165.20870
_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
  In1 In 0.73805 0.00000 0.47611 1.00000
  In2 In 0.69139 0.50000 0.38279 1.00000
  In3 In 0.92837 0.50000 0.85674 1.00000
  In4 In 0.46925 0.00000 0.93850 1.00000
  Pt1 Pt 0.31250 0.72682 0.62500 1.00000
  Pt2 Pt 0.31250 0.27318 0.62500 1.00000
  Au1 Au 0.09200 0.23300 0.18400 1.00000
  Au2 Au 0.09200 0.76700 0.18400 1.00000
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