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Ac12Ir5Au2

Alexandria ALEX

Alex-ID: agm005669113 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Ir5Au2
Alex-ID
agm005669113
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
684.15
ų
Cell a
8.3018
Å
Cell b
9.1585
Å
Cell c
10.5495
Å
α angle
105.01
°
β angle
90.00
°
γ angle
116.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Ir5Au2
Ac
12.00 · 63.2%
Ir
5.00 · 26.3%
Au
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-0.5426
eV/atom
Corrected total energy
-110.4707
eV
Raw total energy
-110.4707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

Ac3IrAu Ac2Ir

Computed at

2023-06-25 20:39:22.488248

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: agm005669113).

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 agm005669113
data_agm005669113
_cell_length_a     8.30183
_cell_length_b     9.15849
_cell_length_c     10.54952
_cell_angle_alpha  105.00965
_cell_angle_beta   90.00000
_cell_angle_gamma  116.95120
_cell_volume       684.14711
_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 0.92209 0.84419 0.19260 1.00000
  Ac2 Ac 0.06213 0.60879 0.84194 1.00000
  Ac3 Ac 0.54666 0.60879 0.84194 1.00000
  Ac4 Ac 0.11841 0.74335 0.50510 1.00000
  Ac5 Ac 0.62495 0.74335 0.50510 1.00000
  Ac6 Ac 0.56160 0.12320 0.82476 1.00000
  Ac7 Ac 0.43840 0.87680 0.17524 1.00000
  Ac8 Ac 0.88159 0.25665 0.49490 1.00000
  Ac9 Ac 0.37505 0.25665 0.49490 1.00000
  Ac10 Ac 0.93787 0.39121 0.15806 1.00000
  Ac11 Ac 0.45334 0.39121 0.15806 1.00000
  Ac12 Ac 0.07791 0.15581 0.80740 1.00000
  Ir1 Ir 0.27250 0.54499 0.60462 1.00000
  Ir2 Ir 0.25951 0.51902 0.01308 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.74049 0.48098 0.98692 1.00000
  Ir5 Ir 0.72750 0.45501 0.39538 1.00000
  Au1 Au 0.76979 1.00000 1.00000 1.00000
  Au2 Au 0.23021 0.00000 0.00000 1.00000
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