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Al2IrS

Alexandria ALEX

Alex-ID: agm002083752 · Space group: P1 (#1)

Basic Information

Formula
Al2IrS
Alex-ID
agm002083752
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.83
ų
Cell a
3.2478
Å
Cell b
4.1847
Å
Cell c
9.6821
Å
α angle
84.17
°
β angle
88.95
°
γ angle
88.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2IrS
S
2.00 · 25.0%
Ir
2.00 · 25.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3072
eV/atom
Formation energy
-0.8121
eV/atom
Corrected total energy
-47.4557
eV
Raw total energy
-46.1288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1124
eV
DOS at Fermi level
2.4028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3061_spg1

Decomposition

Al6Ir5 Al2S3 Al21Ir8

Computed at

2021-09-28 08:43:13

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: agm002083752).

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 agm002083752
data_agm002083752
_cell_length_a     3.24781
_cell_length_b     4.18474
_cell_length_c     9.68210
_cell_angle_alpha  84.17211
_cell_angle_beta   88.95401
_cell_angle_gamma  88.11292
_cell_volume       130.82595
_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
  S1 S 0.61153 0.45255 0.39604 1.00000
  S2 S 0.34404 0.99655 0.17362 1.00000
  Ir1 Ir 0.11769 0.33174 0.96504 1.00000
  Ir2 Ir 0.12655 0.86106 0.73741 1.00000
  Al1 Al 0.62933 0.35891 0.75380 1.00000
  Al2 Al 0.63539 0.91371 0.54088 1.00000
  Al3 Al 0.08279 0.50156 0.21606 1.00000
  Al4 Al 0.61835 0.81699 0.95616 1.00000
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