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KNbI5

Alexandria ALEX

Alex-ID: agm005755511 · Space group: C2/c (#15)

Basic Information

Formula
KNbI5
Alex-ID
agm005755511
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
702.18
ų
Cell a
9.2755
Å
Cell b
9.2755
Å
Cell c
11.8697
Å
α angle
79.93
°
β angle
119.03
°
γ angle
127.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNbI5
K
2.00 · 14.3%
Nb
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.6610
eV/atom
Corrected total energy
-47.0994
eV
Raw total energy
-47.0994
eV

Electronic Structure

Indirect band gap
0.0170
eV
Direct band gap
0.0619
eV
DOS at Fermi level
10.4900
Total magnetisation
2.0029
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

NbI4 KI

Computed at

2023-07-14 08:48:06.045624

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: agm005755511).

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 agm005755511
data_agm005755511
_cell_length_a     9.27549
_cell_length_b     9.27549
_cell_length_c     11.86965
_cell_angle_alpha  79.92572
_cell_angle_beta   119.02628
_cell_angle_gamma  127.08030
_cell_volume       702.17707
_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 0.78915 0.53915 0.25000 1.00000
  K2 K 0.21085 0.46085 0.75000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  I1 I 0.76232 0.90440 0.11780 1.00000
  I2 I 0.16381 0.89551 0.52240 1.00000
  I3 I 0.71339 0.35547 0.61780 1.00000
  I4 I 0.36177 0.11177 0.25000 1.00000
  I5 I 0.87312 0.64141 0.97760 1.00000
  I6 I 0.12688 0.35859 0.02240 1.00000
  I7 I 0.63823 0.88823 0.75000 1.00000
  I8 I 0.28661 0.64453 0.38220 1.00000
  I9 I 0.83619 0.10449 0.47760 1.00000
  I10 I 0.23768 0.09560 0.88220 1.00000
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