Navigation

HEAS Data Platform · Materials Science Database

Ac6Pt2Au

Alexandria ALEX

Alex-ID: agm005774227 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Pt2Au
Alex-ID
agm005774227
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.55
ų
Cell a
4.1640
Å
Cell b
7.2591
Å
Cell c
11.3240
Å
α angle
92.57
°
β angle
90.00
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Pt2Au
Ac
6.00 · 66.7%
Pt
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.6753
eV/atom
Corrected total energy
-46.1817
eV
Raw total energy
-46.1817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2712
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_945_spg12

Decomposition

Ac7Pt3 Ac7Au3 Ac3Pt2

Computed at

2023-07-09 06:37:18.160559

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: agm005774227).

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 agm005774227
data_agm005774227
_cell_length_a     4.16400
_cell_length_b     7.25909
_cell_length_c     11.32399
_cell_angle_alpha  92.57328
_cell_angle_beta   90.00000
_cell_angle_gamma  106.66724
_cell_volume       327.54728
_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
  Ac1 Ac 0.84571 0.69143 0.39022 1.00000
  Ac2 Ac 0.15429 0.30857 0.60978 1.00000
  Ac3 Ac 0.86307 0.72614 0.05458 1.00000
  Ac4 Ac 0.13693 0.27386 0.94542 1.00000
  Ac5 Ac 0.58760 0.17520 0.24674 1.00000
  Ac6 Ac 0.41240 0.82480 0.75326 1.00000
  Pt1 Pt 0.25090 0.50180 0.19762 1.00000
  Pt2 Pt 0.74910 0.49820 0.80238 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
Get direct link