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Cu2PtF6

Alexandria ALEX

Alex-ID: agm005649032 · Space group: C2/c (#15)

Basic Information

Formula
Cu2PtF6
Alex-ID
agm005649032
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
266.55
ų
Cell a
4.0176
Å
Cell b
8.5323
Å
Cell c
8.5323
Å
α angle
113.95
°
β angle
92.34
°
γ angle
92.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2PtF6
Cu
4.00 · 22.2%
Pt
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
-1.5418
eV/atom
Corrected total energy
-73.6142
eV
Raw total energy
-73.6142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
15.4043
Total magnetisation
4.1013
μB

Additional Information

Prototype ID

AB2C6_2040_spg15

Decomposition

CuPtF6 Pt CuF2

Computed at

2023-07-07 05:11:11.745438

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: agm005649032).

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 agm005649032
data_agm005649032
_cell_length_a     4.01757
_cell_length_b     8.53225
_cell_length_c     8.53225
_cell_angle_alpha  113.94585
_cell_angle_beta   92.33578
_cell_angle_gamma  92.33578
_cell_volume       266.55413
_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
  Cu1 Cu 0.48694 0.57828 0.74406 1.00000
  Cu2 Cu 0.01306 0.25594 0.42172 1.00000
  Cu3 Cu 0.51306 0.42172 0.25594 1.00000
  Cu4 Cu 0.98694 0.74406 0.57828 1.00000
  Pt1 Pt 0.25000 0.19058 0.80942 1.00000
  Pt2 Pt 0.75000 0.80942 0.19058 1.00000
  F1 F 0.48683 0.69910 0.57916 1.00000
  F2 F 0.01317 0.42084 0.30090 1.00000
  F3 F 0.51317 0.30090 0.42084 1.00000
  F4 F 0.98683 0.57916 0.69910 1.00000
  F5 F 0.01718 0.82688 0.39820 1.00000
  F6 F 0.48282 0.60180 0.17312 1.00000
  F7 F 0.98282 0.17312 0.60180 1.00000
  F8 F 0.51718 0.39820 0.82688 1.00000
  F9 F 0.51063 0.79056 0.97834 1.00000
  F10 F 0.98937 0.02166 0.20944 1.00000
  F11 F 0.48937 0.20944 0.02166 1.00000
  F12 F 0.01063 0.97834 0.79056 1.00000
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