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H4Pt6Au

Alexandria ALEX

Alex-ID: agm007339798 · Space group: I-42m (#121)

Basic Information

Formula
H4Pt6Au
Alex-ID
agm007339798
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
130.94
ų
Cell a
5.7431
Å
Cell b
5.7431
Å
Cell c
5.7431
Å
α angle
121.42
°
β angle
121.42
°
γ angle
87.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Pt6Au
H
4.00 · 36.4%
Pt
6.00 · 54.5%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
0.1103
eV/atom
Corrected total energy
-51.5511
eV
Raw total energy
-51.5511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_77_spg1

Decomposition

PtAu6 H3Pt Pt

Computed at

2024-07-09 18:01:12.204188

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: agm007339798).

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 agm007339798
data_agm007339798
_cell_length_a     5.74308
_cell_length_b     5.74308
_cell_length_c     5.74308
_cell_angle_alpha  121.42125
_cell_angle_beta   121.42125
_cell_angle_gamma  87.55546
_cell_volume       130.93604
_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
  H1 H 0.75538 0.75538 0.62797 1.00000
  H2 H 0.24462 0.87259 0.00000 1.00000
  H3 H 0.12741 0.12741 0.37203 1.00000
  H4 H 0.87259 0.24462 0.00000 1.00000
  Pt1 Pt 0.50704 0.50704 0.51678 1.00000
  Pt2 Pt 0.99026 0.99026 0.48322 1.00000
  Pt3 Pt 0.00974 0.49296 0.00000 1.00000
  Pt4 Pt 0.00000 0.50000 0.50000 1.00000
  Pt5 Pt 0.49296 0.00974 0.00000 1.00000
  Pt6 Pt 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
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