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KBI3

Alexandria ALEX

Alex-ID: agm005755728 · Space group: P2_1/c (#14)

Basic Information

Formula
KBI3
Alex-ID
agm005755728
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
764.31
ų
Cell a
7.8805
Å
Cell b
8.5878
Å
Cell c
11.2955
Å
α angle
90.00
°
β angle
91.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBI3
K
4.00 · 20.0%
B
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.6067
eV/atom
Corrected total energy
-61.8546
eV
Raw total energy
-61.8546
eV

Electronic Structure

Indirect band gap
3.5315
eV
Direct band gap
3.5585
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5146_spg14

Decomposition

KBI4 B KI

Computed at

2023-07-02 22:53:48.534168

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: agm005755728).

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 agm005755728
data_agm005755728
_cell_length_a     7.88048
_cell_length_b     8.58783
_cell_length_c     11.29552
_cell_angle_alpha  90.00001
_cell_angle_beta   91.05839
_cell_angle_gamma  90.00000
_cell_volume       764.30849
_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 0.96665 0.58738 0.25129 1.00000
  K2 K 0.53335 0.08738 0.24871 1.00000
  K3 K 0.03335 0.41262 0.74871 1.00000
  K4 K 0.46665 0.91262 0.75129 1.00000
  B1 B 0.46758 0.57696 0.04238 1.00000
  B2 B 0.03242 0.07696 0.45762 1.00000
  B3 B 0.53242 0.42304 0.95762 1.00000
  B4 B 0.96758 0.92304 0.54238 1.00000
  I1 I 0.16498 0.72486 0.54368 1.00000
  I2 I 0.33502 0.22486 0.95632 1.00000
  I3 I 0.83502 0.27514 0.45632 1.00000
  I4 I 0.66498 0.77514 0.04368 1.00000
  I5 I 0.92753 0.99178 0.73606 1.00000
  I6 I 0.57247 0.49178 0.76394 1.00000
  I7 I 0.07247 0.00822 0.26394 1.00000
  I8 I 0.42753 0.50822 0.23606 1.00000
  I9 I 0.71752 0.81469 0.47365 1.00000
  I10 I 0.78248 0.31469 0.02635 1.00000
  I11 I 0.28248 0.18531 0.52635 1.00000
  I12 I 0.21752 0.68531 0.97365 1.00000
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