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As4IrS12

Alexandria ALEX

Alex-ID: agm099414079 · Space group: P1 (#1)

Basic Information

Formula
As4IrS12
Alex-ID
agm099414079
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
448.81
ų
Cell a
4.5715
Å
Cell b
10.4976
Å
Cell c
9.3653
Å
α angle
88.43
°
β angle
91.14
°
γ angle
92.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As4IrS12
As
4.00 · 23.5%
Ir
1.00 · 5.9%
S
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
-0.4456
eV/atom
Corrected total energy
-84.5642
eV
Raw total energy
-76.6027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_443_spg6

Decomposition

AsS2 AsIrS4 AsS11

Computed at

2025-04-21 09:29:43

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: agm099414079).

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 agm099414079
data_agm099414079
_cell_length_a     4.57153
_cell_length_b     10.49760
_cell_length_c     9.36534
_cell_angle_alpha  88.42641
_cell_angle_beta   91.13521
_cell_angle_gamma  92.37648
_cell_volume       448.80890
_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 0.85485 0.97995 0.90500 1.00000
  As2 As 0.90532 0.66186 0.97092 1.00000
  As3 As 0.76487 0.96212 0.52447 1.00000
  As4 As 0.89677 0.62723 0.62785 1.00000
  Ir1 Ir 0.45399 0.22251 0.24936 1.00000
  S1 S 0.72922 0.17348 0.03346 1.00000
  S2 S 0.61939 0.82537 0.04414 1.00000
  S3 S 0.34895 0.33439 0.45274 1.00000
  S4 S 0.57895 0.75418 0.50051 1.00000
  S5 S 0.41643 0.01077 0.36039 1.00000
  S6 S 0.44547 0.42953 0.15414 1.00000
  S7 S 0.53438 0.03820 0.73051 1.00000
  S8 S 0.63662 0.53628 0.81565 1.00000
  S9 S 0.95950 0.15779 0.22557 1.00000
  S10 S 0.18911 0.50110 0.30194 1.00000
  S11 S 0.04191 0.26324 0.57443 1.00000
  S12 S 0.12428 0.77201 0.77891 1.00000
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