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K2In12Se19

Alexandria ALEX

Alex-ID: agm005226316 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
K2In12Se19
Alex-ID
agm005226316
Elements
3
Sites
66
Space group
R-3 (#148)
Crystal system
trigonal
Volume
2,091.47
ų
Cell a
14.5214
Å
Cell b
14.5214
Å
Cell c
14.5214
Å
α angle
58.51
°
β angle
58.51
°
γ angle
58.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2In12Se19
K
4.00 · 6.1%
In
24.00 · 36.4%
Se
38.00 · 57.6%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.6098
eV/atom
Corrected total energy
-243.7725
eV
Raw total energy
-243.7725
eV

Electronic Structure

Indirect band gap
0.8491
eV
Direct band gap
0.8491
eV
DOS at Fermi level
-0.4959
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B12C19_4_spg148

Decomposition

K3In7Se12 In2Se3

Computed at

2024-10-05 18:33:24

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: agm005226316).

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 agm005226316
data_agm005226316
_cell_length_a     14.52139
_cell_length_b     14.52139
_cell_length_c     14.52139
_cell_angle_alpha  58.51024
_cell_angle_beta   58.51024
_cell_angle_gamma  58.51024
_cell_volume       2091.47234
_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 0.58709 0.58709 0.58709 1.00000
  K2 K 0.41291 0.41291 0.41291 1.00000
  K3 K 0.07886 0.07886 0.07886 1.00000
  K4 K 0.92114 0.92114 0.92114 1.00000
  In1 In 0.32276 0.80210 0.89518 1.00000
  In2 In 0.89518 0.32276 0.80210 1.00000
  In3 In 0.80210 0.89518 0.32276 1.00000
  In4 In 0.67724 0.19790 0.10482 1.00000
  In5 In 0.10482 0.67724 0.19790 1.00000
  In6 In 0.19790 0.10482 0.67724 1.00000
  In7 In 0.82460 0.30885 0.39974 1.00000
  In8 In 0.39974 0.82460 0.30885 1.00000
  In9 In 0.30885 0.39974 0.82460 1.00000
  In10 In 0.17540 0.69115 0.60026 1.00000
  In11 In 0.60026 0.17540 0.69115 1.00000
  In12 In 0.69115 0.60026 0.17540 1.00000
  In13 In 0.63528 0.60214 0.90906 1.00000
  In14 In 0.90906 0.63528 0.60214 1.00000
  In15 In 0.60214 0.90906 0.63528 1.00000
  In16 In 0.36472 0.39786 0.09094 1.00000
  In17 In 0.09094 0.36472 0.39786 1.00000
  In18 In 0.39786 0.09094 0.36472 1.00000
  In19 In 0.49831 0.89834 0.96448 1.00000
  In20 In 0.96448 0.49831 0.89834 1.00000
  In21 In 0.89834 0.96448 0.49831 1.00000
  In22 In 0.50169 0.10166 0.03552 1.00000
  In23 In 0.03552 0.50169 0.10166 1.00000
  In24 In 0.10166 0.03552 0.50169 1.00000
  Se1 Se 0.24977 0.24977 0.24977 1.00000
  Se2 Se 0.75023 0.75023 0.75023 1.00000
  Se3 Se 0.10322 0.22859 0.80347 1.00000
  Se4 Se 0.80347 0.10322 0.22859 1.00000
  Se5 Se 0.22859 0.80347 0.10322 1.00000
  Se6 Se 0.89678 0.77141 0.19653 1.00000
  Se7 Se 0.19653 0.89678 0.77141 1.00000
  Se8 Se 0.77141 0.19653 0.89678 1.00000
  Se9 Se 0.61447 0.73067 0.28829 1.00000
  Se10 Se 0.28829 0.61447 0.73067 1.00000
  Se11 Se 0.73067 0.28829 0.61447 1.00000
  Se12 Se 0.38553 0.26933 0.71171 1.00000
  Se13 Se 0.71171 0.38553 0.26933 1.00000
  Se14 Se 0.26933 0.71171 0.38553 1.00000
  Se15 Se 0.61850 0.84771 0.48926 1.00000
  Se16 Se 0.48926 0.61850 0.84771 1.00000
  Se17 Se 0.84771 0.48926 0.61850 1.00000
  Se18 Se 0.38150 0.15229 0.51074 1.00000
  Se19 Se 0.51074 0.38150 0.15229 1.00000
  Se20 Se 0.15229 0.51074 0.38150 1.00000
  Se21 Se 0.12045 0.34789 0.00405 1.00000
  Se22 Se 0.00405 0.12045 0.34789 1.00000
  Se23 Se 0.34789 0.00405 0.12045 1.00000
  Se24 Se 0.87955 0.65211 0.99595 1.00000
  Se25 Se 0.99595 0.87955 0.65211 1.00000
  Se26 Se 0.65211 0.99595 0.87955 1.00000
  Se27 Se 0.41486 0.96691 0.80675 1.00000
  Se28 Se 0.80675 0.41486 0.96691 1.00000
  Se29 Se 0.96691 0.80675 0.41486 1.00000
  Se30 Se 0.58514 0.03309 0.19325 1.00000
  Se31 Se 0.19325 0.58514 0.03309 1.00000
  Se32 Se 0.03309 0.19325 0.58514 1.00000
  Se33 Se 0.91560 0.46758 0.32107 1.00000
  Se34 Se 0.32107 0.91560 0.46758 1.00000
  Se35 Se 0.46758 0.32107 0.91560 1.00000
  Se36 Se 0.08440 0.53242 0.67893 1.00000
  Se37 Se 0.67893 0.08440 0.53242 1.00000
  Se38 Se 0.53242 0.67893 0.08440 1.00000
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