Basic Information
Formula
AgPdF6
MP-ID
mp-31215
Elements
3
Sites
16
Density
5.1836
g/cm³
Volume
210.32
ų
Cell a
4.9546
Å
Cell b
5.0009
Å
Cell c
10.0431
Å
α Angle
76.94
°
β Angle
77.44
°
γ Angle
61.01
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.51 | 4.3304 | 1.4 | (0,1,0) |
| 20.66 | 4.2989 | 2.9 | (1,0,0) |
| 23.65 | 3.7617 | 100.0 | (0,1,-1) |
| 23.67 | 3.7582 | 96.5 | (1,0,-1) |
| 24.39 | 3.6488 | 91.6 | (1,1,2) |
| 25.89 | 3.4413 | 2.0 | (1,0,2) |
| 31.80 | 2.8139 | 45.8 | (1,1,-2) |
| 32.11 | 2.7873 | 43.5 | (0,1,3) |
| 32.46 | 2.7581 | 43.7 | (1,0,3) |
| 35.53 | 2.5267 | 17.0 | (1,-1,0) |
| 35.93 | 2.4992 | 17.6 | (1,2,1) |
| 36.28 | 2.4761 | 17.3 | (2,1,1) |
| 36.68 | 2.4499 | 2.3 | (1,-1,-1) |
| 37.06 | 2.4261 | 7.0 | (0,0,4) |
| 37.75 | 2.3831 | 1.5 | (2,1,2) |
| 40.10 | 2.2484 | 1.9 | (1,-1,-2) |
| 40.24 | 2.2409 | 3.5 | (1,2,-1) |
| 40.38 | 2.2337 | 5.5 | (1,-1,2) |
| 40.42 | 2.2314 | 6.0 | (2,1,-1) |
| 40.96 | 2.2033 | 5.3 | (1,2,3) |
| 41.41 | 2.1806 | 2.6 | (2,1,3) |
| 41.88 | 2.1571 | 1.1 | (2,0,1) |
| 43.29 | 2.0903 | 17.4 | (0,2,2) |
| 43.69 | 2.0720 | 18.3 | (2,2,0) |
Energy Properties
Formation Energy/atom
-1.53748
eV/atom
Energy/atom
-3.97627
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.2690
eV/atom
Volume/atom
13.15
ų
c/a Ratio
2.0270
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.009510
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.664
Family
F-rich Multi-Component
Matrix Element
F · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31215
Reference Citation
The crystal structure and related material properties of AgPdF6 were obtained from the Materials Project database (MP-ID: mp-31215, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_AgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95458925
_cell_length_b 5.00086773
_cell_length_c 10.04314395
_cell_angle_alpha 76.93628678
_cell_angle_beta 77.44017523
_cell_angle_gamma 61.01091543
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPdF6
_chemical_formula_sum 'Ag2 Pd2 F12'
_cell_volume 210.32398334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 -0.00000000 -0.00000000 1.0
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.70301238 0.78202592 0.74986030 1.0
Pd Pd3 1 0.29698762 0.21797408 0.25013970 1.0
F F4 1 0.65605196 0.44460436 0.86331891 1.0
F F5 1 0.34394804 0.55539564 0.13668109 1.0
F F6 1 0.99146879 0.72721559 0.86762988 1.0
F F7 1 0.00853121 0.27278441 0.13237012 1.0
F F8 1 0.42167653 0.82814142 0.63116839 1.0
F F9 1 0.57832247 0.17185858 0.36883161 1.0
F F10 1 0.76417014 0.12476212 0.63556538 1.0
F F11 1 0.23582986 0.87523888 0.36443462 1.0
F F12 1 0.36205520 0.06306847 0.86733646 1.0
F F13 1 0.63794480 0.93693253 0.13266354 1.0
F F14 1 0.03795469 0.51424149 0.63428552 1.0
F F15 1 0.96204531 0.48575851 0.36571448 1.0
