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In6AgI12

Alexandria ALEX

Alex-ID: agm006111504 · Space group: P-1 (#2)

Basic Information

Formula
In6AgI12
Alex-ID
agm006111504
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
976.71
ų
Cell a
11.4612
Å
Cell b
12.3701
Å
Cell c
12.2018
Å
α angle
115.16
°
β angle
108.66
°
γ angle
120.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6AgI12
In
6.00 · 31.6%
Ag
1.00 · 5.3%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.3700
eV/atom
Corrected total energy
-45.1013
eV
Raw total energy
-45.1013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_140_spg2

Decomposition

InI2 Ag

Computed at

2023-08-25 23:22:01.489176

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: agm006111504).

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 agm006111504
data_agm006111504
_cell_length_a     11.46117
_cell_length_b     12.37006
_cell_length_c     12.20182
_cell_angle_alpha  115.15869
_cell_angle_beta   108.65667
_cell_angle_gamma  120.62999
_cell_volume       976.71127
_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 0.07674 0.18159 0.29390 1.00000
  In2 In 0.96882 0.77031 0.01616 1.00000
  In3 In 0.48647 0.76924 0.55640 1.00000
  In4 In 0.92326 0.81841 0.70610 1.00000
  In5 In 0.03118 0.22969 0.98384 1.00000
  In6 In 0.51353 0.23076 0.44360 1.00000
  Ag1 Ag 1.00000 0.00000 0.00000 1.00000
  I1 I 0.28816 0.15747 0.50940 1.00000
  I2 I 0.11625 0.52450 0.28040 1.00000
  I3 I 0.52248 0.38025 0.32551 1.00000
  I4 I 0.71184 0.84253 0.49060 1.00000
  I5 I 0.88375 0.47550 0.71960 1.00000
  I6 I 0.47752 0.61975 0.67449 1.00000
  I7 I 0.14411 0.86942 0.63793 1.00000
  I8 I 0.34311 0.89085 0.19663 1.00000
  I9 I 0.23273 0.44566 0.95450 1.00000
  I10 I 0.85589 0.13058 0.36207 1.00000
  I11 I 0.65689 0.10915 0.80337 1.00000
  I12 I 0.76727 0.55434 0.04550 1.00000
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