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InAg2IrCl8

Alexandria ALEX

Alex-ID: agm066047375 · Space group: P-1 (#2)

Basic Information

Formula
InAg2IrCl8
Alex-ID
agm066047375
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
327.97
ų
Cell a
6.5196
Å
Cell b
7.1023
Å
Cell c
7.5298
Å
α angle
89.84
°
β angle
107.00
°
γ angle
99.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAg2IrCl8
In
1.00 · 8.3%
Ag
2.00 · 16.7%
Ir
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-1.0606
eV/atom
Corrected total energy
-40.0917
eV
Raw total energy
-40.0917
eV

Electronic Structure

Indirect band gap
1.4185
eV
Direct band gap
1.5763
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_314_spg2

Decomposition

InIrCl6 AgCl

Computed at

2025-01-04 03:24:59

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: agm066047375).

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 agm066047375
data_agm066047375
_cell_length_a     6.51960
_cell_length_b     7.10234
_cell_length_c     7.52985
_cell_angle_alpha  89.84017
_cell_angle_beta   106.99606
_cell_angle_gamma  99.97599
_cell_volume       327.97176
_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
  In1 In 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.99980 0.49925 0.24543 1.00000
  Ag2 Ag 0.00020 0.50075 0.75457 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.77248 0.08662 0.71665 1.00000
  Cl2 Cl 0.79734 0.68423 0.95013 1.00000
  Cl3 Cl 0.22511 0.91201 0.83073 1.00000
  Cl4 Cl 0.22752 0.91338 0.28335 1.00000
  Cl5 Cl 0.20266 0.31577 0.04987 1.00000
  Cl6 Cl 0.77489 0.08799 0.16927 1.00000
  Cl7 Cl 0.78434 0.66486 0.44575 1.00000
  Cl8 Cl 0.21566 0.33514 0.55425 1.00000
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