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K2InAgI5

Alexandria ALEX

Alex-ID: agm005160973 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2InAgI5
Alex-ID
agm005160973
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
767.84
ų
Cell a
5.2512
Å
Cell b
10.6989
Å
Cell c
14.0982
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2InAgI5
K
4.00 · 22.2%
In
2.00 · 11.1%
Ag
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-0.8223
eV/atom
Corrected total energy
-45.9539
eV
Raw total energy
-45.9539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_198_spg36

Decomposition

KInI4 KI Ag

Computed at

2023-01-07 23:31:29.256044

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: agm005160973).

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 agm005160973
data_agm005160973
_cell_length_a     5.25117
_cell_length_b     10.69891
_cell_length_c     14.09819
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.20587
_cell_volume       767.84058
_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
  K1 K 0.88079 0.76157 0.82552 1.00000
  K2 K 0.11217 0.22434 0.67530 1.00000
  K3 K 0.11921 0.23843 0.32552 1.00000
  K4 K 0.88783 0.77566 0.17530 1.00000
  In1 In 0.58523 0.17045 0.94906 1.00000
  In2 In 0.41477 0.82955 0.44906 1.00000
  Ag1 Ag 0.74676 0.49352 0.61964 1.00000
  Ag2 Ag 0.25324 0.50648 0.11964 1.00000
  I1 I 0.36174 0.72348 0.00155 1.00000
  I2 I 0.70010 0.40020 0.82415 1.00000
  I3 I 0.50131 0.00262 0.77061 1.00000
  I4 I 0.30617 0.61234 0.63686 1.00000
  I5 I 0.95542 0.91085 0.52129 1.00000
  I6 I 0.63826 0.27652 0.50155 1.00000
  I7 I 0.29990 0.59980 0.32415 1.00000
  I8 I 0.49869 0.99738 0.27061 1.00000
  I9 I 0.69383 0.38766 0.13686 1.00000
  I10 I 0.04458 0.08915 0.02129 1.00000
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