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K4I5N2

Alexandria ALEX

Alex-ID: agm005681955 · Space group: C2/m (#12)

Basic Information

Formula
K4I5N2
Alex-ID
agm005681955
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
540.90
ų
Cell a
10.8156
Å
Cell b
10.8156
Å
Cell c
11.0673
Å
α angle
64.41
°
β angle
64.41
°
γ angle
27.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4I5N2
K
4.00 · 36.4%
I
5.00 · 45.5%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
-1.0075
eV/atom
Corrected total energy
-39.1465
eV
Raw total energy
-39.1465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
4.1036
Total magnetisation
1.0824
μB

Additional Information

Prototype ID

A2B4C5_1009_spg12

Decomposition

KI3 IN4 KI

Computed at

2023-06-26 03:22:03.010462

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: agm005681955).

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 agm005681955
data_agm005681955
_cell_length_a     10.81563
_cell_length_b     10.81563
_cell_length_c     11.06730
_cell_angle_alpha  64.40564
_cell_angle_beta   64.40564
_cell_angle_gamma  27.81052
_cell_volume       540.89536
_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 0.26197 0.26197 0.67921 1.00000
  K2 K 0.97458 0.97458 0.81604 1.00000
  K3 K 0.73803 0.73803 0.32079 1.00000
  K4 K 0.02542 0.02542 0.18396 1.00000
  I1 I 0.80034 0.80034 0.85089 1.00000
  I2 I 0.19966 0.19966 0.14911 1.00000
  I3 I 0.85947 0.85947 0.45796 1.00000
  I4 I 0.50000 0.50000 0.00000 1.00000
  I5 I 0.14053 0.14053 0.54204 1.00000
  N1 N 0.49334 0.49334 0.55463 1.00000
  N2 N 0.50666 0.50666 0.44537 1.00000
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