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K3YN6

Alexandria ALEX

Alex-ID: agm005255368 · Space group: R-3c (#167)

Basic Information

Formula
K3YN6
Alex-ID
agm005255368
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
491.63
ų
Cell a
7.8927
Å
Cell b
7.8927
Å
Cell c
7.8927
Å
α angle
89.59
°
β angle
89.59
°
γ angle
89.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3YN6
K
6.00 · 30.0%
Y
2.00 · 10.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
1.9102
eV/atom
Formation energy
1.2377
eV/atom
Corrected total energy
-90.2151
eV
Raw total energy
-90.2151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
4.8047
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

AB3C6_65_spg9

Decomposition

YN K KN3

Computed at

2023-05-08 06:55:22.122788

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: agm005255368).

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 agm005255368
data_agm005255368
_cell_length_a     7.89266
_cell_length_b     7.89266
_cell_length_c     7.89266
_cell_angle_alpha  89.58610
_cell_angle_beta   89.58610
_cell_angle_gamma  89.58610
_cell_volume       491.62810
_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 0.66189 0.00000 0.33811 1.00000
  K2 K 0.33811 0.66189 0.00000 1.00000
  K3 K 0.00000 0.33811 0.66189 1.00000
  K4 K 0.84082 0.50000 0.15918 1.00000
  K5 K 0.15918 0.84082 0.50000 1.00000
  K6 K 0.50000 0.15918 0.84082 1.00000
  Y1 Y 0.74854 0.74854 0.74854 1.00000
  Y2 Y 0.25146 0.25146 0.25146 1.00000
  N1 N 0.67685 0.47633 0.82240 1.00000
  N2 N 0.82240 0.67685 0.47633 1.00000
  N3 N 0.47633 0.82240 0.67685 1.00000
  N4 N 0.17760 0.52367 0.32315 1.00000
  N5 N 0.52367 0.32315 0.17760 1.00000
  N6 N 0.32315 0.17760 0.52367 1.00000
  N7 N 0.67590 0.82367 0.02016 1.00000
  N8 N 0.02016 0.67590 0.82367 1.00000
  N9 N 0.82367 0.02016 0.67590 1.00000
  N10 N 0.97984 0.17633 0.32410 1.00000
  N11 N 0.17633 0.32410 0.97984 1.00000
  N12 N 0.32410 0.97984 0.17633 1.00000
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