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K4N3Cl4

Alexandria ALEX

Alex-ID: agm005706302 · Space group: Amm2 (#38)

Basic Information

Formula
K4N3Cl4
Alex-ID
agm005706302
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
287.09
ų
Cell a
5.9988
Å
Cell b
4.8592
Å
Cell c
12.5185
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4N3Cl4
K
4.00 · 36.4%
N
3.00 · 27.3%
Cl
4.00 · 36.4%

Energy & Stability

Energy above hull
1.2853
eV/atom
Formation energy
-0.4173
eV/atom
Corrected total energy
-37.8717
eV
Raw total energy
-37.8717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
5.9819
Total magnetisation
3.0018
μB

Additional Information

Prototype ID

A3B4C4_158_spg38

Decomposition

KN2Cl KCl

Computed at

2023-06-30 02:37:35.005049

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: agm005706302).

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 agm005706302
data_agm005706302
_cell_length_a     5.99881
_cell_length_b     4.85917
_cell_length_c     12.51849
_cell_angle_alpha  89.99839
_cell_angle_beta   90.00000
_cell_angle_gamma  128.11689
_cell_volume       287.08956
_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 0.56094 0.12189 0.77093 1.00000
  K2 K 0.56095 0.12189 0.22908 1.00000
  K3 K 0.24130 0.48260 0.50000 1.00000
  K4 K 0.19492 0.38985 0.00000 1.00000
  N1 N 0.16011 0.32022 0.22497 1.00000
  N2 N 0.16011 0.32022 0.77502 1.00000
  N3 N 0.55068 0.10135 0.00000 1.00000
  Cl1 Cl 0.63777 0.27554 0.49999 1.00000
  Cl2 Cl 0.77475 0.54950 0.99999 1.00000
  Cl3 Cl 0.97848 0.95696 0.69711 1.00000
  Cl4 Cl 0.97848 0.95695 0.30289 1.00000
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