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Cs2NiF6

Alexandria ALEX

Alex-ID: agm005583262 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Cs2NiF6
Alex-ID
agm005583262
Elements
3
Sites
18
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
350.56
ų
Cell a
6.2669
Å
Cell b
6.2669
Å
Cell c
10.3067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NiF6
Cs
4.00 · 22.2%
Ni
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-2.3496
eV/atom
Corrected total energy
-74.3323
eV
Raw total energy
-70.0043
eV

Electronic Structure

Indirect band gap
2.3103
eV
Direct band gap
2.3413
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2813
μB

Additional Information

Prototype ID

AB2C6_197_spg186

Decomposition

Cs2NiF6

Computed at

2023-07-07 03:40:57.999564

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: agm005583262).

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 agm005583262
data_agm005583262
_cell_length_a     6.26690
_cell_length_b     6.26690
_cell_length_c     10.30672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       350.55522
_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
  Cs1 Cs 0.00000 0.00000 0.60149 1.00000
  Cs2 Cs 0.00000 0.00000 0.10149 1.00000
  Cs3 Cs 0.33333 0.66667 0.87488 1.00000
  Cs4 Cs 0.66667 0.33333 0.37488 1.00000
  Ni1 Ni 0.33333 0.66667 0.25474 1.00000
  Ni2 Ni 0.66667 0.33333 0.75474 1.00000
  F1 F 0.46875 0.93750 0.15260 1.00000
  F2 F 0.53125 0.46875 0.65260 1.00000
  F3 F 0.93750 0.46875 0.65260 1.00000
  F4 F 0.06250 0.53125 0.15260 1.00000
  F5 F 0.46875 0.53125 0.15260 1.00000
  F6 F 0.53125 0.06250 0.65260 1.00000
  F7 F 0.80457 0.60914 0.85370 1.00000
  F8 F 0.19543 0.80457 0.35370 1.00000
  F9 F 0.60914 0.80457 0.35370 1.00000
  F10 F 0.39086 0.19543 0.85370 1.00000
  F11 F 0.80457 0.19543 0.85370 1.00000
  F12 F 0.19543 0.39086 0.35370 1.00000
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