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K4Sr12N

Alexandria ALEX

Alex-ID: agm099646191 · Space group: P4/mmm (#123)

Basic Information

Formula
K4Sr12N
Alex-ID
agm099646191
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
889.78
ų
Cell a
12.2858
Å
Cell b
12.2858
Å
Cell c
5.8949
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Sr12N
K
4.00 · 23.5%
Sr
12.00 · 70.6%
N
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
0.0072
eV/atom
Corrected total energy
-32.5127
eV
Raw total energy
-32.5127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3776
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C12_703_spg1

Decomposition

Sr2N K Sr

Computed at

2025-04-21 01:37:04

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: agm099646191).

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 agm099646191
data_agm099646191
_cell_length_a     12.28578
_cell_length_b     12.28578
_cell_length_c     5.89489
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       889.77673
_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 0.74712 0.74712 0.00000 1.00000
  K2 K 0.25288 0.74712 0.00000 1.00000
  K3 K 0.74712 0.25288 0.00000 1.00000
  K4 K 0.25288 0.25288 0.00000 1.00000
  Sr1 Sr 0.00000 0.78584 0.50000 1.00000
  Sr2 Sr 0.50000 0.75368 0.50000 1.00000
  Sr3 Sr 0.00000 0.21416 0.50000 1.00000
  Sr4 Sr 0.50000 0.24632 0.50000 1.00000
  Sr5 Sr 0.78584 0.00000 0.50000 1.00000
  Sr6 Sr 0.21416 0.00000 0.50000 1.00000
  Sr7 Sr 0.75368 0.50000 0.50000 1.00000
  Sr8 Sr 0.24632 0.50000 0.50000 1.00000
  Sr9 Sr 0.00000 0.00000 0.00000 1.00000
  Sr10 Sr 0.50000 0.00000 0.00000 1.00000
  Sr11 Sr 0.00000 0.50000 0.00000 1.00000
  Sr12 Sr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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