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K4Sb3N4

Alexandria ALEX

Alex-ID: agm005705757 · Space group: C2/m (#12)

Basic Information

Formula
K4Sb3N4
Alex-ID
agm005705757
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.94
ų
Cell a
6.2499
Å
Cell b
5.9489
Å
Cell c
13.3428
Å
α angle
120.37
°
β angle
103.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Sb3N4
K
4.00 · 36.4%
Sb
3.00 · 27.3%
N
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
-0.2982
eV/atom
Corrected total energy
-51.8660
eV
Raw total energy
-51.8660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
4.9927
Total magnetisation
0.7914
μB

Additional Information

Prototype ID

A3B4C4_231_spg12

Decomposition

KSb2 KSb KN3

Computed at

2023-07-02 05:53:35.653449

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: agm005705757).

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 agm005705757
data_agm005705757
_cell_length_a     6.24993
_cell_length_b     5.94890
_cell_length_c     13.34283
_cell_angle_alpha  120.37069
_cell_angle_beta   103.54469
_cell_angle_gamma  90.00007
_cell_volume       411.94073
_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 0.84143 0.14473 0.68287 1.00000
  K2 K 0.15857 0.85527 0.31713 1.00000
  K3 K 0.54700 0.85859 0.09399 1.00000
  K4 K 0.45300 0.14141 0.90601 1.00000
  Sb1 Sb 0.93616 0.84535 0.87232 1.00000
  Sb2 Sb 0.06384 0.15465 0.12768 1.00000
  Sb3 Sb 0.00000 0.50000 0.00000 1.00000
  N1 N 0.71848 0.99843 0.43697 1.00000
  N2 N 0.33069 0.05240 0.66137 1.00000
  N3 N 0.28152 0.00157 0.56303 1.00000
  N4 N 0.66931 0.94760 0.33863 1.00000
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