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As2Ir2S

Alexandria ALEX

Alex-ID: agm003011995 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
As2Ir2S
Alex-ID
agm003011995
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
168.14
ų
Cell a
7.6837
Å
Cell b
7.6837
Å
Cell c
2.8480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2Ir2S
As
4.00 · 40.0%
Ir
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.9263
eV/atom
Formation energy
0.3043
eV/atom
Corrected total energy
-59.2542
eV
Raw total energy
-57.9272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.7886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

AsIrS As2Ir Ir

Computed at

2016-12-05 06:03:32

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: agm003011995).

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 agm003011995
data_agm003011995
_cell_length_a     7.68371
_cell_length_b     7.68371
_cell_length_c     2.84798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.14317
_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
  As1 As 0.34729 0.84729 0.00000 1.00000
  As2 As 0.84729 0.65271 0.00000 1.00000
  As3 As 0.65271 0.15271 0.00000 1.00000
  As4 As 0.15271 0.34729 0.00000 1.00000
  Ir1 Ir 0.13019 0.63019 0.50000 1.00000
  Ir2 Ir 0.63019 0.86981 0.50000 1.00000
  Ir3 Ir 0.86981 0.36981 0.50000 1.00000
  Ir4 Ir 0.36981 0.13019 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
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