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Ac6Ir3S2

Alexandria ALEX

Alex-ID: agm005602778 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ir3S2
Alex-ID
agm005602778
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.49
ų
Cell a
7.5098
Å
Cell b
7.5078
Å
Cell c
7.7848
Å
α angle
80.65
°
β angle
71.05
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ir3S2
Ac
6.00 · 54.5%
Ir
3.00 · 27.3%
S
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-1.2144
eV/atom
Corrected total energy
-72.8473
eV
Raw total energy
-71.5204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Ac4Ir2S Ac3IrS2 AcIr

Computed at

2023-06-12 23:33:38.039163

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: agm005602778).

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 agm005602778
data_agm005602778
_cell_length_a     7.50981
_cell_length_b     7.50775
_cell_length_c     7.78482
_cell_angle_alpha  80.65357
_cell_angle_beta   71.05151
_cell_angle_gamma  59.99093
_cell_volume       359.48680
_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 0.41019 0.65723 0.77267 1.00000
  Ac2 Ac 0.75189 1.00000 0.77495 1.00000
  Ac3 Ac 0.06741 0.34277 0.77267 1.00000
  Ac4 Ac 0.24811 0.00000 0.22505 1.00000
  Ac5 Ac 0.58981 0.34277 0.22733 1.00000
  Ac6 Ac 0.93259 0.65723 0.22733 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.33101 0.33797 1.00000 1.00000
  Ir3 Ir 0.66899 0.66203 0.00000 1.00000
  S1 S 0.16558 0.66884 0.50000 1.00000
  S2 S 0.83442 0.33116 0.50000 1.00000
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