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K3In5

Alexandria ALEX

Alex-ID: agm005498141 · Space group: Cmmm (#65)

Basic Information

Formula
K3In5
Alex-ID
agm005498141
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
263.19
ų
Cell a
7.5174
Å
Cell b
7.5174
Å
Cell c
4.6585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3In5
K
3.00 · 37.5%
In
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
0.0503
eV/atom
Corrected total energy
-16.7526
eV
Raw total energy
-16.7526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0862
eV
DOS at Fermi level
4.3511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

K17In41 K8In11

Computed at

2023-03-18 23:55:21.784680

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: agm005498141).

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 agm005498141
data_agm005498141
_cell_length_a     7.51745
_cell_length_b     7.51745
_cell_length_c     4.65848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  88.70603
_cell_volume       263.19271
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.75210 0.24790 0.50000 1.00000
  K3 K 0.24790 0.75210 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.22766 0.22766 0.50000 1.00000
  In5 In 0.77234 0.77234 0.50000 1.00000
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