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KIn2

Alexandria ALEX

Alex-ID: agm005503377 · Space group: P-62m (#189)

Basic Information

Formula
KIn2
Alex-ID
agm005503377
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
329.17
ų
Cell a
8.2554
Å
Cell b
8.2554
Å
Cell c
5.5771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn2
K
3.00 · 33.3%
In
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2933
eV/atom
Formation energy
0.1618
eV/atom
Corrected total energy
-18.4686
eV
Raw total energy
-18.4686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1942_spg189

Decomposition

K17In41 K8In11

Computed at

2023-03-19 13:35:36.728651

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: agm005503377).

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 agm005503377
data_agm005503377
_cell_length_a     8.25544
_cell_length_b     8.25544
_cell_length_c     5.57712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       329.17079
_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 0.33333 0.66667 0.00000 1.00000
  K2 K 0.66667 0.33333 0.00000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  In1 In 0.22193 0.00000 0.00000 1.00000
  In2 In 0.00000 0.22193 0.00000 1.00000
  In3 In 0.77807 0.77807 0.00000 1.00000
  In4 In 0.42600 0.00000 0.50000 1.00000
  In5 In 0.00000 0.42600 0.50000 1.00000
  In6 In 0.57400 0.57400 0.50000 1.00000
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