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K3(ZnSe2)2

Alexandria ALEX

Alex-ID: agm005658563 · Space group: C2/m (#12)

Basic Information

Formula
K3(ZnSe2)2
Alex-ID
agm005658563
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.39
ų
Cell a
4.2872
Å
Cell b
7.8746
Å
Cell c
8.8887
Å
α angle
114.46
°
β angle
103.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(ZnSe2)2
K
3.00 · 33.3%
Zn
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.8743
eV/atom
Corrected total energy
-27.6940
eV
Raw total energy
-27.6940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0503
eV
DOS at Fermi level
1.9327
Total magnetisation
0.9899
μB

Additional Information

Prototype ID

A2B3C4_39_spg12

Decomposition

K2Se3 K2Zn3Se4 K2ZnSe2

Computed at

2023-06-27 06:14:36.550528

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: agm005658563).

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 agm005658563
data_agm005658563
_cell_length_a     4.28718
_cell_length_b     7.87463
_cell_length_c     8.88874
_cell_angle_alpha  114.46012
_cell_angle_beta   103.95918
_cell_angle_gamma  89.99713
_cell_volume       263.38590
_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 0.12978 0.54833 0.25941 1.00000
  K2 K 0.87022 0.45167 0.74059 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.67164 0.95627 0.34314 1.00000
  Zn2 Zn 0.32836 0.04373 0.65686 1.00000
  Se1 Se 0.52374 0.71410 0.04749 1.00000
  Se2 Se 0.21178 0.16202 0.42351 1.00000
  Se3 Se 0.47626 0.28590 0.95251 1.00000
  Se4 Se 0.78822 0.83798 0.57649 1.00000
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