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InAgI5

Alexandria ALEX

Alex-ID: agm003759869 · Space group: C2/c (#15)

Basic Information

Formula
InAgI5
Alex-ID
agm003759869
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
650.77
ų
Cell a
10.2072
Å
Cell b
10.2072
Å
Cell c
11.4451
Å
α angle
57.31
°
β angle
57.31
°
γ angle
42.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAgI5
In
2.00 · 14.3%
Ag
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
-0.2317
eV/atom
Corrected total energy
-29.9867
eV
Raw total energy
-29.9867
eV

Electronic Structure

Indirect band gap
0.0744
eV
Direct band gap
0.0776
eV
DOS at Fermi level
11.3828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_346_spg15

Decomposition

InAgI4 I

Computed at

2022-04-19 14:50:26.823176

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: agm003759869).

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 agm003759869
data_agm003759869
_cell_length_a     10.20721
_cell_length_b     10.20721
_cell_length_c     11.44512
_cell_angle_alpha  57.30591
_cell_angle_beta   57.30591
_cell_angle_gamma  41.99853
_cell_volume       650.76519
_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 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.36928 0.63072 0.25000 1.00000
  Ag2 Ag 0.63072 0.36928 0.75000 1.00000
  I1 I 0.12038 0.62202 0.20779 1.00000
  I2 I 0.13825 0.61139 0.54234 1.00000
  I3 I 0.62202 0.12038 0.70779 1.00000
  I4 I 0.79064 0.20936 0.25000 1.00000
  I5 I 0.38861 0.86175 0.95766 1.00000
  I6 I 0.61139 0.13825 0.04234 1.00000
  I7 I 0.20936 0.79064 0.75000 1.00000
  I8 I 0.37798 0.87962 0.29221 1.00000
  I9 I 0.86175 0.38861 0.45766 1.00000
  I10 I 0.87962 0.37798 0.79221 1.00000
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