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Ac6IrPt2Au3

Alexandria ALEX

Alex-ID: agm034281915 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6IrPt2Au3
Alex-ID
agm034281915
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.09
ų
Cell a
10.0305
Å
Cell b
10.0305
Å
Cell c
9.0021
Å
α angle
75.97
°
β angle
104.03
°
γ angle
154.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6IrPt2Au3
Ac
6.00 · 50.0%
Ir
1.00 · 8.3%
Pt
2.00 · 16.7%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9341
eV/atom
Corrected total energy
-66.7288
eV
Raw total energy
-66.7288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
5.8496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ac6IrPt2Au3

Computed at

2024-12-31 08:55:46

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: agm034281915).

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 agm034281915
data_agm034281915
_cell_length_a     10.03046
_cell_length_b     10.03046
_cell_length_c     9.00207
_cell_angle_alpha  75.96527
_cell_angle_beta   104.03473
_cell_angle_gamma  154.46927
_cell_volume       378.09206
_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 0.34137 0.65863 0.40761 1.00000
  Ac2 Ac 0.67042 0.32958 0.07460 1.00000
  Ac3 Ac 0.65863 0.34137 0.59239 1.00000
  Ac4 Ac 0.00258 0.99742 0.73129 1.00000
  Ac5 Ac 0.99742 0.00258 0.26871 1.00000
  Ac6 Ac 0.32958 0.67042 0.92540 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.83286 0.16714 0.16355 1.00000
  Pt2 Pt 0.16714 0.83286 0.83645 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.83098 0.16902 0.66472 1.00000
  Au3 Au 0.16902 0.83098 0.33528 1.00000
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