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AgPd2F6

Alexandria ALEX

Alex-ID: agm005658940 · Space group: C2/m (#12)

Basic Information

Formula
AgPd2F6
Alex-ID
agm005658940
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.99
ų
Cell a
6.6886
Å
Cell b
7.2255
Å
Cell c
7.2255
Å
α angle
91.83
°
β angle
83.95
°
γ angle
83.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgPd2F6
Ag
2.00 · 11.1%
Pd
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-1.4469
eV/atom
Corrected total energy
-69.5648
eV
Raw total energy
-69.5648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
20.6652
Total magnetisation
1.8200
μB

Additional Information

Prototype ID

AB2C6_884_spg12

Decomposition

PdF2 Ag2PdF6

Computed at

2023-07-07 06:29:03.771656

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: agm005658940).

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 agm005658940
data_agm005658940
_cell_length_a     6.68858
_cell_length_b     7.22548
_cell_length_c     7.22548
_cell_angle_alpha  91.83387
_cell_angle_beta   83.95449
_cell_angle_gamma  83.95449
_cell_volume       344.99351
_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
  Ag1 Ag 0.25000 0.25001 0.74999 1.00000
  Ag2 Ag 0.75000 0.74999 0.25001 1.00000
  Pd1 Pd 0.24955 0.75017 0.75019 1.00000
  Pd2 Pd 0.25045 0.24981 0.24983 1.00000
  Pd3 Pd 0.75045 0.24983 0.24981 1.00000
  Pd4 Pd 0.74955 0.75019 0.75017 1.00000
  F1 F 0.49953 0.85855 0.64189 1.00000
  F2 F 0.00047 0.35811 0.14145 1.00000
  F3 F 0.50047 0.14145 0.35811 1.00000
  F4 F 0.99953 0.64189 0.85855 1.00000
  F5 F 0.90282 0.71387 0.49973 1.00000
  F6 F 0.59718 0.50027 0.28613 1.00000
  F7 F 0.09718 0.28613 0.50027 1.00000
  F8 F 0.40282 0.49973 0.71387 1.00000
  F9 F 0.09644 0.00068 0.78640 1.00000
  F10 F 0.40356 0.21360 0.99932 1.00000
  F11 F 0.90356 0.99932 0.21360 1.00000
  F12 F 0.59644 0.78640 0.00068 1.00000
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