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AcSi2Pt5Au

Alexandria ALEX

Alex-ID: agm005169003 · Space group: P4/mmm (#123)

Basic Information

Formula
AcSi2Pt5Au
Alex-ID
agm005169003
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
184.93
ų
Cell a
4.1574
Å
Cell b
4.1574
Å
Cell c
10.6995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSi2Pt5Au
Ac
1.00 · 11.1%
Si
2.00 · 22.2%
Pt
5.00 · 55.6%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2288
eV/atom
Formation energy
-0.5864
eV/atom
Corrected total energy
-53.9495
eV
Raw total energy
-53.9495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Ac2(PtAu)5 AcAu6 SiPt2 AcSiPt3

Computed at

2023-01-19 13:52:39.035752

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: agm005169003).

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 agm005169003
data_agm005169003
_cell_length_a     4.15743
_cell_length_b     4.15743
_cell_length_c     10.69945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.93147
_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 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.27849 1.00000
  Si2 Si 0.50000 0.50000 0.72151 1.00000
  Pt1 Pt 0.00000 0.50000 0.17455 1.00000
  Pt2 Pt 0.50000 0.00000 0.17455 1.00000
  Pt3 Pt 0.00000 0.50000 0.82545 1.00000
  Pt4 Pt 0.50000 0.00000 0.82545 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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