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CsNiPtF6

Alexandria ALEX

Alex-ID: agm005070541 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CsNiPtF6
Alex-ID
agm005070541
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
173.64
ų
Cell a
5.4994
Å
Cell b
5.5961
Å
Cell c
6.5552
Å
α angle
90.51
°
β angle
90.25
°
γ angle
59.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNiPtF6
Cs
1.00 · 11.1%
Ni
1.00 · 11.1%
Pt
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-2.0656
eV/atom
Corrected total energy
-39.8421
eV
Raw total energy
-37.6781
eV

Electronic Structure

Indirect band gap
0.9995
eV
Direct band gap
1.0880
eV
DOS at Fermi level
-0.0345
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

NiPtF6 Cs2PtF6 NiF2 Pt

Computed at

2022-12-15 09:06:33.937872

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: agm005070541).

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 agm005070541
data_agm005070541
_cell_length_a     5.49941
_cell_length_b     5.59612
_cell_length_c     6.55518
_cell_angle_alpha  90.50793
_cell_angle_beta   90.25315
_cell_angle_gamma  59.40260
_cell_volume       173.64241
_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 0.98642 0.00681 0.00001 1.00000
  Ni1 Ni 0.65497 0.67247 0.49998 1.00000
  Pt1 Pt 0.32516 0.33744 0.50000 1.00000
  F1 F 0.00106 0.36260 0.33820 1.00000
  F2 F 0.38915 0.96550 0.68899 1.00000
  F3 F 0.62629 0.36509 0.65837 1.00000
  F4 F 0.00089 0.63642 0.66181 1.00000
  F5 F 0.38938 0.64518 0.31092 1.00000
  F6 F 0.62644 0.00853 0.34163 1.00000
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