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KSeN

Alexandria ALEX

Alex-ID: agm005602709 · Space group: Cm (#8)

Basic Information

Formula
KSeN
Alex-ID
agm005602709
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
229.48
ų
Cell a
4.2237
Å
Cell b
7.8044
Å
Cell c
8.0640
Å
α angle
65.53
°
β angle
74.82
°
γ angle
74.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSeN
K
2.00 · 33.3%
Se
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
1.1104
eV/atom
Formation energy
0.4062
eV/atom
Corrected total energy
-22.6530
eV
Raw total energy
-22.6530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2544
eV
DOS at Fermi level
2.7629
Total magnetisation
2.5582
μB

Additional Information

Prototype ID

ABC_10993_spg8

Decomposition

KSeN

Computed at

2023-06-18 02:18:53.359185

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: agm005602709).

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 agm005602709
data_agm005602709
_cell_length_a     4.22375
_cell_length_b     7.80438
_cell_length_c     8.06403
_cell_angle_alpha  65.52719
_cell_angle_beta   74.81771
_cell_angle_gamma  74.29975
_cell_volume       229.48325
_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 0.41238 0.88624 0.46523 1.00000
  K2 K 0.26290 0.45251 0.19792 1.00000
  Se1 Se 0.99213 0.49094 0.70105 1.00000
  Se2 Se 0.80461 0.71025 0.85678 1.00000
  N1 N 0.85110 0.16782 0.30622 1.00000
  N2 N 0.05119 0.60508 0.46879 1.00000
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