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K2Zr3(NiSe4)2

Alexandria ALEX

Alex-ID: agm009201956 · Space group: C2/m (#12)

Basic Information

Formula
K2Zr3(NiSe4)2
Alex-ID
agm009201956
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.02
ų
Cell a
8.0833
Å
Cell b
8.0833
Å
Cell c
14.4411
Å
α angle
66.09
°
β angle
113.91
°
γ angle
152.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Zr3(NiSe4)2
K
2.00 · 13.3%
Zr
3.00 · 20.0%
Ni
2.00 · 13.3%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1501
eV/atom
Corrected total energy
-84.5923
eV
Raw total energy
-84.5923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0637
eV
DOS at Fermi level
8.1276
Total magnetisation
1.1856
μB

Additional Information

Prototype ID

A2B2C3D8_45_spg12

Decomposition

K2Zr3(NiSe4)2

Computed at

2024-12-08 14:30:31

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: agm009201956).

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 agm009201956
data_agm009201956
_cell_length_a     8.08332
_cell_length_b     8.08332
_cell_length_c     14.44108
_cell_angle_alpha  66.09121
_cell_angle_beta   113.90879
_cell_angle_gamma  152.87611
_cell_volume       391.02432
_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 0.15008 0.84992 0.28221 1.00000
  K2 K 0.84992 0.15008 0.71779 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.16808 0.83192 0.87277 1.00000
  Zr3 Zr 0.83192 0.16808 0.12723 1.00000
  Ni1 Ni 0.56811 0.43189 0.69124 1.00000
  Ni2 Ni 0.43189 0.56811 0.30876 1.00000
  Se1 Se 0.15794 0.84206 0.68010 1.00000
  Se2 Se 0.84206 0.15794 0.31990 1.00000
  Se3 Se 0.19395 0.80605 0.07333 1.00000
  Se4 Se 0.80605 0.19395 0.92667 1.00000
  Se5 Se 0.53756 0.46244 0.84050 1.00000
  Se6 Se 0.46244 0.53756 0.15950 1.00000
  Se7 Se 0.41200 0.58800 0.56363 1.00000
  Se8 Se 0.58800 0.41200 0.43637 1.00000
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