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NiPt2F8

Alexandria ALEX

Alex-ID: agm005995550 · Space group: C2/m (#12)

Basic Information

Formula
NiPt2F8
Alex-ID
agm005995550
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.37
ų
Cell a
4.7186
Å
Cell b
6.7178
Å
Cell c
5.6919
Å
α angle
126.18
°
β angle
87.16
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPt2F8
Ni
1.00 · 9.1%
Pt
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-1.5939
eV/atom
Corrected total energy
-46.8573
eV
Raw total energy
-44.6933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
6.1298
Total magnetisation
1.8089
μB

Additional Information

Prototype ID

AB2C8_1485_spg12

Decomposition

NiPtF6 PtF4 Pt

Computed at

2023-10-16 17:35:52.973818

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: agm005995550).

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 agm005995550
data_agm005995550
_cell_length_a     4.71855
_cell_length_b     6.71779
_cell_length_c     5.69190
_cell_angle_alpha  126.17650
_cell_angle_beta   87.16346
_cell_angle_gamma  90.01128
_cell_volume       145.36529
_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
  Ni1 Ni 0.00000 0.00000 0.99999 1.00000
  Pt1 Pt 0.24478 0.37978 0.75958 1.00000
  Pt2 Pt 0.75522 0.62022 0.24040 1.00000
  F1 F 0.25944 0.60024 0.20022 1.00000
  F2 F 0.74056 0.39976 0.79976 1.00000
  F3 F 0.75973 0.91282 0.23388 1.00000
  F4 F 0.25740 0.16509 0.33062 1.00000
  F5 F 0.23989 0.67868 0.76573 1.00000
  F6 F 0.24027 0.08719 0.76610 1.00000
  F7 F 0.74260 0.83490 0.66936 1.00000
  F8 F 0.76011 0.32132 0.23427 1.00000
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