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K6BiI2

Alexandria ALEX

Alex-ID: agm097579880 · Space group: Pm (#6)

Basic Information

Formula
K6BiI2
Alex-ID
agm097579880
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
482.39
ų
Cell a
6.1698
Å
Cell b
7.3144
Å
Cell c
10.6916
Å
α angle
89.39
°
β angle
89.11
°
γ angle
89.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6BiI2
K
6.00 · 66.7%
Bi
1.00 · 11.1%
I
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.7393
eV/atom
Corrected total energy
-20.2483
eV
Raw total energy
-20.2483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
2.5811
Total magnetisation
0.5299
μB

Additional Information

Prototype ID

AB2C6_4336_spg1

Decomposition

K3Bi K KI

Computed at

2025-04-07 01:30:53

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: agm097579880).

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 agm097579880
data_agm097579880
_cell_length_a     6.16983
_cell_length_b     7.31436
_cell_length_c     10.69161
_cell_angle_alpha  89.39319
_cell_angle_beta   89.10786
_cell_angle_gamma  89.42067
_cell_volume       482.38562
_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 0.27800 0.60537 0.00484 1.00000
  K2 K 0.77252 0.60903 0.45425 1.00000
  K3 K 0.78005 0.29558 0.16992 1.00000
  K4 K 0.27760 0.35377 0.63814 1.00000
  K5 K 0.27676 0.95051 0.32673 1.00000
  K6 K 0.77851 0.94212 0.83355 1.00000
  Bi1 Bi 0.27571 0.44453 0.31405 1.00000
  I1 I 0.77706 0.43109 0.82058 1.00000
  I2 I 0.28379 0.86801 0.68794 1.00000
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