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K2Zr(NiSe2)2

Alexandria ALEX

Alex-ID: agm004563370 · Space group: C2/m (#12)

Basic Information

Formula
K2Zr(NiSe2)2
Alex-ID
agm004563370
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.53
ų
Cell a
3.8518
Å
Cell b
7.9322
Å
Cell c
7.3517
Å
α angle
107.05
°
β angle
105.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Zr(NiSe2)2
K
2.00 · 22.2%
Zr
1.00 · 11.1%
Ni
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.9376
eV/atom
Corrected total energy
-44.7211
eV
Raw total energy
-44.7211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.9713
Total magnetisation
0.3848
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

K2ZrSe3 K2Ni3Se4 KZrNiSe3 Ni

Computed at

2022-06-19 14:42:53.942671

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: agm004563370).

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 agm004563370
data_agm004563370
_cell_length_a     3.85180
_cell_length_b     7.93221
_cell_length_c     7.35172
_cell_angle_alpha  107.05074
_cell_angle_beta   105.18675
_cell_angle_gamma  90.00000
_cell_volume       206.52734
_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 0.13421 0.55819 0.26841 1.00000
  K2 K 0.86579 0.44181 0.73159 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.67861 0.99064 0.35722 1.00000
  Ni2 Ni 0.32139 0.00936 0.64278 1.00000
  Se1 Se 0.20060 0.17341 0.40121 1.00000
  Se2 Se 0.79940 0.82659 0.59879 1.00000
  Se3 Se 0.51866 0.76710 0.03732 1.00000
  Se4 Se 0.48134 0.23290 0.96268 1.00000
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