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H8Pt3Au2

Alexandria ALEX

Alex-ID: agm007265893 · Space group: C2/m (#12)

Basic Information

Formula
H8Pt3Au2
Alex-ID
agm007265893
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.18
ų
Cell a
6.4003
Å
Cell b
6.4003
Å
Cell c
5.2777
Å
α angle
61.62
°
β angle
61.62
°
γ angle
53.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Pt3Au2
H
8.00 · 61.5%
Pt
3.00 · 23.1%
Au
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
0.0474
eV/atom
Corrected total energy
-50.1205
eV
Raw total energy
-50.1205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0928
eV
DOS at Fermi level
2.7531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_423_spg12

Decomposition

PtAu6 H3Pt

Computed at

2024-02-08 11:08:33

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: agm007265893).

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 agm007265893
data_agm007265893
_cell_length_a     6.40032
_cell_length_b     6.40032
_cell_length_c     5.27774
_cell_angle_alpha  61.62068
_cell_angle_beta   61.62068
_cell_angle_gamma  53.53424
_cell_volume       147.18394
_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 0.39151 0.39151 0.05658 1.00000
  H2 H 0.60849 0.60849 0.94342 1.00000
  H3 H 0.87842 0.87842 0.13086 1.00000
  H4 H 0.12158 0.12158 0.86914 1.00000
  H5 H 0.28771 0.78524 0.28634 1.00000
  H6 H 0.78524 0.28771 0.28634 1.00000
  H7 H 0.21476 0.71229 0.71366 1.00000
  H8 H 0.71229 0.21476 0.71366 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.75587 0.24413 0.00000 1.00000
  Pt3 Pt 0.24413 0.75587 0.00000 1.00000
  Au1 Au 0.74390 0.74390 0.54226 1.00000
  Au2 Au 0.25610 0.25610 0.45774 1.00000
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