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K2BiI9

Alexandria ALEX

Alex-ID: agm101225610 · Space group: P1 (#1)

Basic Information

Formula
K2BiI9
Alex-ID
agm101225610
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
659.47
ų
Cell a
4.7355
Å
Cell b
16.3817
Å
Cell c
11.1549
Å
α angle
123.82
°
β angle
113.45
°
γ angle
76.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BiI9
K
2.00 · 16.7%
Bi
1.00 · 8.3%
I
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.6257
eV/atom
Corrected total energy
-27.5446
eV
Raw total energy
-27.5446
eV

Electronic Structure

Indirect band gap
0.9630
eV
Direct band gap
0.9671
eV
DOS at Fermi level
-0.0378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_623_spg1

Decomposition

K3BiI6 BiI3 I

Computed at

2025-05-19 21:29:46

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: agm101225610).

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 agm101225610
data_agm101225610
_cell_length_a     4.73548
_cell_length_b     16.38169
_cell_length_c     11.15494
_cell_angle_alpha  123.81963
_cell_angle_beta   113.45389
_cell_angle_gamma  76.61240
_cell_volume       659.47104
_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 0.60192 0.57093 0.24639 1.00000
  K2 K 0.18722 0.36589 0.64115 1.00000
  Bi1 Bi 0.42778 0.76457 0.76415 1.00000
  I1 I 0.73388 0.97165 0.30747 1.00000
  I2 I 0.88970 0.46923 0.94110 1.00000
  I3 I 0.94465 0.60288 0.63973 1.00000
  I4 I 0.18718 0.36513 0.14479 1.00000
  I5 I 0.92867 0.91388 0.88939 1.00000
  I6 I 0.45446 0.27939 0.32985 1.00000
  I7 I 0.72169 0.76095 0.07322 1.00000
  I8 I 0.76493 0.17660 0.55611 1.00000
  I9 I 0.15791 0.75890 0.46666 1.00000
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