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CuPd2F6

Alexandria ALEX

Alex-ID: agm005649151 · Space group: C2/c (#15)

Basic Information

Formula
CuPd2F6
Alex-ID
agm005649151
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
279.64
ų
Cell a
5.9884
Å
Cell b
7.2105
Å
Cell c
7.2105
Å
α angle
78.56
°
β angle
108.05
°
γ angle
108.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPd2F6
Cu
2.00 · 11.1%
Pd
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-1.4890
eV/atom
Corrected total energy
-72.9400
eV
Raw total energy
-72.9400
eV

Electronic Structure

Indirect band gap
0.1522
eV
Direct band gap
0.2848
eV
DOS at Fermi level
3.2163
Total magnetisation
2.1122
μB

Additional Information

Prototype ID

AB2C6_892_spg15

Decomposition

PdF2 CuF2

Computed at

2023-07-07 04:21:40.190499

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: agm005649151).

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 agm005649151
data_agm005649151
_cell_length_a     5.98835
_cell_length_b     7.21054
_cell_length_c     7.21054
_cell_angle_alpha  78.56355
_cell_angle_beta   108.05150
_cell_angle_gamma  108.05149
_cell_volume       279.64376
_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 0.25000 0.00024 0.99976 1.00000
  Cu2 Cu 0.75000 0.99976 0.00024 1.00000
  Pd1 Pd 0.20533 0.34288 0.18378 1.00000
  Pd2 Pd 0.70533 0.18378 0.34288 1.00000
  Pd3 Pd 0.29467 0.81622 0.65712 1.00000
  Pd4 Pd 0.79467 0.65712 0.81622 1.00000
  F1 F 0.34052 0.28403 0.98592 1.00000
  F2 F 0.84052 0.98592 0.28403 1.00000
  F3 F 0.15948 0.01408 0.71597 1.00000
  F4 F 0.65948 0.71597 0.01408 1.00000
  F5 F 0.12317 0.71588 0.01623 1.00000
  F6 F 0.62317 0.01623 0.71588 1.00000
  F7 F 0.37683 0.98377 0.28412 1.00000
  F8 F 0.87683 0.28412 0.98377 1.00000
  F9 F 0.53865 0.37509 0.37711 1.00000
  F10 F 0.03865 0.37711 0.37509 1.00000
  F11 F 0.96135 0.62289 0.62491 1.00000
  F12 F 0.46135 0.62491 0.62289 1.00000
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