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KNi2AgCl7

Alexandria ALEX

Alex-ID: agm013239293 · Space group: I-4m2 (#119)

Basic Information

Formula
KNi2AgCl7
Alex-ID
agm013239293
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
252.74
ų
Cell a
11.6599
Å
Cell b
11.6599
Å
Cell c
11.6599
Å
α angle
156.45
°
β angle
156.45
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNi2AgCl7
K
1.00 · 9.1%
Ni
2.00 · 18.2%
Ag
1.00 · 9.1%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0968
eV/atom
Formation energy
-1.0761
eV/atom
Corrected total energy
-36.1353
eV
Raw total energy
-36.1353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.3406
Total magnetisation
0.3525
μB

Additional Information

Prototype ID

ABC2D7_241_spg119

Decomposition

KAgCl3 NiCl2

Computed at

2024-06-24 11:44:57.703393

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: agm013239293).

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 agm013239293
data_agm013239293
_cell_length_a     11.65992
_cell_length_b     11.65992
_cell_length_c     11.65992
_cell_angle_alpha  156.45396
_cell_angle_beta   156.45396
_cell_angle_gamma  33.54223
_cell_volume       252.74342
_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 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.14409 0.64409 0.50000 1.00000
  Ni2 Ni 0.35591 0.85591 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.35727 0.35727 0.00000 1.00000
  Cl2 Cl 0.25000 0.75000 0.50000 1.00000
  Cl3 Cl 0.64273 0.64273 0.00000 1.00000
  Cl4 Cl 0.04352 0.54352 0.50000 1.00000
  Cl5 Cl 0.85194 0.85194 0.00000 1.00000
  Cl6 Cl 0.45648 0.95648 0.50000 1.00000
  Cl7 Cl 0.14806 0.14806 0.00000 1.00000
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