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K(InBi)3

Alexandria ALEX

Alex-ID: agm005961756 · Space group: P6_3/m (#176)

Basic Information

Formula
K(InBi)3
Alex-ID
agm005961756
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
599.09
ų
Cell a
5.5304
Å
Cell b
11.1820
Å
Cell c
11.1878
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(InBi)3
K
2.00 · 14.3%
In
6.00 · 42.9%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-0.0438
eV/atom
Corrected total energy
-42.7213
eV
Raw total energy
-42.7213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_174_spg176

Decomposition

KBi2 Bi In

Computed at

2023-08-06 02:38:35.962377

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: agm005961756).

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 agm005961756
data_agm005961756
_cell_length_a     5.53041
_cell_length_b     11.18200
_cell_length_c     11.18777
_cell_angle_alpha  120.01280
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       599.09297
_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 0.25000 0.66661 0.33319 1.00000
  K2 K 0.75000 0.33339 0.66681 1.00000
  In1 In 0.25000 0.60672 0.93366 1.00000
  In2 In 0.25000 0.06618 0.67308 1.00000
  In3 In 0.25000 0.32716 0.39360 1.00000
  In4 In 0.75000 0.39328 0.06634 1.00000
  In5 In 0.75000 0.93382 0.32692 1.00000
  In6 In 0.75000 0.67284 0.60640 1.00000
  Bi1 Bi 0.25000 0.06385 0.39911 1.00000
  Bi2 Bi 0.25000 0.60139 0.66508 1.00000
  Bi3 Bi 0.25000 0.33511 0.93625 1.00000
  Bi4 Bi 0.75000 0.93615 0.60089 1.00000
  Bi5 Bi 0.75000 0.39861 0.33492 1.00000
  Bi6 Bi 0.75000 0.66489 0.06375 1.00000
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