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KCSeN

Alexandria ALEX

Alex-ID: agm005281882 · Space group: P2_1/c (#14)

Basic Information

Formula
KCSeN
Alex-ID
agm005281882
Elements
4
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
436.79
ų
Cell a
7.8531
Å
Cell b
4.5847
Å
Cell c
12.2670
Å
α angle
81.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCSeN
K
4.00 · 25.0%
C
4.00 · 25.0%
Se
4.00 · 25.0%
N
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.4207
eV/atom
Corrected total energy
-93.8072
eV
Raw total energy
-93.8072
eV

Electronic Structure

Indirect band gap
3.6201
eV
Direct band gap
3.6201
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1449_spg14

Decomposition

K2Se3 KC2N3 C

Computed at

2023-05-07 02:56:34.799251

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: agm005281882).

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 agm005281882
data_agm005281882
_cell_length_a     7.85313
_cell_length_b     4.58474
_cell_length_c     12.26695
_cell_angle_alpha  81.47903
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.79111
_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 0.31805 0.66499 0.09574 1.00000
  K2 K 0.68195 0.33501 0.90426 1.00000
  K3 K 0.18195 0.66499 0.59574 1.00000
  K4 K 0.81805 0.33501 0.40426 1.00000
  C1 C 0.21421 0.18526 0.88596 1.00000
  C2 C 0.28579 0.18526 0.38596 1.00000
  C3 C 0.78579 0.81474 0.11404 1.00000
  C4 C 0.71421 0.81474 0.61404 1.00000
  Se1 Se 0.54807 0.91019 0.70356 1.00000
  Se2 Se 0.04807 0.08981 0.79644 1.00000
  Se3 Se 0.95193 0.91019 0.20356 1.00000
  Se4 Se 0.45193 0.08981 0.29644 1.00000
  N1 N 0.32327 0.24440 0.94606 1.00000
  N2 N 0.17673 0.24440 0.44606 1.00000
  N3 N 0.82327 0.75560 0.55394 1.00000
  N4 N 0.67673 0.75560 0.05394 1.00000
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