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Ag2PdF6

Alexandria ALEX

Alex-ID: agm012735142 · Space group: Pnnm (#58)

Basic Information

Formula
Ag2PdF6
Alex-ID
agm012735142
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
315.97
ų
Cell a
5.5109
Å
Cell b
6.0375
Å
Cell c
11.2435
Å
α angle
57.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2PdF6
Ag
4.00 · 22.2%
Pd
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-1.5460
eV/atom
Corrected total energy
-66.6645
eV
Raw total energy
-66.6645
eV

Electronic Structure

Indirect band gap
0.8984
eV
Direct band gap
0.9081
eV
DOS at Fermi level
-0.2500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_644_spg14

Decomposition

Ag2PdF6

Computed at

2024-10-15 22:12:14.265215

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: agm012735142).

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 agm012735142
data_agm012735142
_cell_length_a     5.51086
_cell_length_b     6.03754
_cell_length_c     11.24348
_cell_angle_alpha  57.63164
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.96860
_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 0.50082 0.69545 0.30401 1.00000
  Ag2 Ag 0.00082 0.30455 0.19599 1.00000
  Ag3 Ag 0.99918 0.69545 0.80401 1.00000
  Ag4 Ag 0.49918 0.30455 0.69599 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  F1 F 0.20677 0.01877 0.84968 1.00000
  F2 F 0.20890 0.71954 0.14917 1.00000
  F3 F 0.32662 0.28714 0.49949 1.00000
  F4 F 0.82662 0.71286 0.00051 1.00000
  F5 F 0.70890 0.28046 0.35083 1.00000
  F6 F 0.70677 0.98123 0.65032 1.00000
  F7 F 0.79323 0.98123 0.15032 1.00000
  F8 F 0.79110 0.28046 0.85083 1.00000
  F9 F 0.67338 0.71286 0.50051 1.00000
  F10 F 0.17338 0.28714 0.99949 1.00000
  F11 F 0.29110 0.71954 0.64917 1.00000
  F12 F 0.29323 0.01877 0.34968 1.00000
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