Navigation

HEAS Data Platform · Materials Science Database

KInSi2

Alexandria ALEX

Alex-ID: agm004004007 · Space group: Amm2 (#38)

Basic Information

Formula
KInSi2
Alex-ID
agm004004007
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
108.42
ų
Cell a
3.7696
Å
Cell b
4.0025
Å
Cell c
7.4572
Å
α angle
74.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KInSi2
In
1.00 · 25.0%
K
1.00 · 25.0%
Si
2.00 · 50.0%

Energy & Stability

Energy above hull
0.2346
eV/atom
Formation energy
0.1647
eV/atom
Corrected total energy
-14.0590
eV
Raw total energy
-14.0590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
1.6940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5872_spg38

Decomposition

K8In11 Si KSi

Computed at

2023-03-01 16:44:33.415950

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: agm004004007).

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 agm004004007
data_agm004004007
_cell_length_a     3.76957
_cell_length_b     4.00249
_cell_length_c     7.45724
_cell_angle_alpha  74.50145
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       108.42117
_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 0.48662 0.40353 1.00000
  K1 K 0.50000 0.79947 0.77353 1.00000
  Si1 Si 0.00000 0.15646 0.06101 1.00000
  Si2 Si 0.50000 0.05745 0.26193 1.00000
Get direct link