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Ac6Ir2AuS3

Alexandria ALEX

Alex-ID: agm004640985 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ir2AuS3
Alex-ID
agm004640985
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.38
ų
Cell a
7.4771
Å
Cell b
7.4771
Å
Cell c
7.9719
Å
α angle
99.02
°
β angle
99.02
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ir2AuS3
Ac
6.00 · 50.0%
Ir
2.00 · 16.7%
Au
1.00 · 8.3%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-1.4981
eV/atom
Corrected total energy
-76.0096
eV
Raw total energy
-74.0192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ac2IrAu AcS Ac3IrS2

Computed at

2022-06-29 22:50:34.962643

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: agm004640985).

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 agm004640985
data_agm004640985
_cell_length_a     7.47710
_cell_length_b     7.47710
_cell_length_c     7.97190
_cell_angle_alpha  99.01844
_cell_angle_beta   99.01844
_cell_angle_gamma  120.03148
_cell_volume       366.38137
_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 0.92153 0.56984 0.76459 1.00000
  Ac2 Ac 0.72796 0.72796 0.23748 1.00000
  Ac3 Ac 0.07847 0.43016 0.23541 1.00000
  Ac4 Ac 0.56984 0.92153 0.76459 1.00000
  Ac5 Ac 0.27204 0.27204 0.76252 1.00000
  Ac6 Ac 0.43016 0.07847 0.23541 1.00000
  Ir1 Ir 0.33356 0.66644 0.00000 1.00000
  Ir2 Ir 0.66644 0.33356 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  S1 S 0.16499 0.83501 0.50000 1.00000
  S2 S 0.83501 0.16499 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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