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Al2IrS

Alexandria ALEX

Alex-ID: agm002084752 · Space group: C2/m (#12)

Basic Information

Formula
Al2IrS
Alex-ID
agm002084752
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.09
ų
Cell a
5.7287
Å
Cell b
4.0391
Å
Cell c
12.2989
Å
α angle
90.00
°
β angle
93.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2IrS
S
4.00 · 25.0%
Ir
4.00 · 25.0%
Al
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2754
eV/atom
Formation energy
-0.8439
eV/atom
Corrected total energy
-95.4200
eV
Raw total energy
-92.7662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
2.5488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3069_spg12

Decomposition

Al6Ir5 Al2S3 Al21Ir8

Computed at

2021-09-23 09:12:25

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: agm002084752).

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 agm002084752
data_agm002084752
_cell_length_a     5.72866
_cell_length_b     4.03907
_cell_length_c     12.29893
_cell_angle_alpha  90.00000
_cell_angle_beta   93.35966
_cell_angle_gamma  90.00000
_cell_volume       284.08970
_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 0.24197 0.00000 0.76301 1.00000
  S2 S 0.75803 0.00000 0.23699 1.00000
  S3 S 0.24197 0.50000 0.26301 1.00000
  S4 S 0.75803 0.50000 0.73699 1.00000
  Ir1 Ir 0.24595 0.00000 0.97538 1.00000
  Ir2 Ir 0.75405 0.00000 0.02462 1.00000
  Ir3 Ir 0.24595 0.50000 0.47538 1.00000
  Ir4 Ir 0.75405 0.50000 0.52462 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.14206 0.00000 0.16442 1.00000
  Al4 Al 0.85794 0.00000 0.83558 1.00000
  Al5 Al 0.14206 0.50000 0.66442 1.00000
  Al6 Al 0.85794 0.50000 0.33558 1.00000
  Al7 Al 0.50000 0.00000 0.50000 1.00000
  Al8 Al 0.50000 0.50000 0.00000 1.00000
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