ZrPdF6
Elasticity Data ELAMP-ID: mp-9056 · Space group: R-3 (#148)
Basic Information
Formula
ZrPdF6
MP-ID
mp-9056
Elements
3
Sites
8
Density
4.2588
g/cm³
Volume
121.51
ų
Cell a
5.7848
Å
Cell b
5.7872
Å
Cell c
5.7859
Å
α Angle
55.15
°
β Angle
55.16
°
γ Angle
55.13
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
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 |
|---|---|---|---|
| 22.68 | 3.9214 | 100.0 | (1,1,0) |
| 22.68 | 3.9208 | 100.0 | (0,1,1) |
| 22.69 | 3.9196 | 99.6 | (1,0,1) |
| 31.08 | 2.8777 | 32.9 | (1,2,1) |
| 31.09 | 2.8770 | 33.0 | (1,1,2) |
| 31.09 | 2.8764 | 33.1 | (2,1,1) |
| 33.45 | 2.6787 | 16.2 | (0,1,-1) |
| 33.46 | 2.6783 | 16.0 | (1,0,-1) |
| 33.46 | 2.6777 | 16.1 | (1,-1,0) |
| 36.76 | 2.4451 | 4.2 | (2,2,2) |
| 38.31 | 2.3497 | 6.9 | (1,2,0) |
| 38.31 | 2.3492 | 6.9 | (0,1,2) |
| 38.32 | 2.3491 | 3.1 | (0,2,1) |
| 38.32 | 2.3490 | 3.1 | (2,1,0) |
| 38.32 | 2.3489 | 3.1 | (1,0,2) |
| 38.33 | 2.3482 | 6.9 | (2,0,1) |
| 40.80 | 2.2118 | 12.6 | (0,0,2) |
| 40.80 | 2.2117 | 12.6 | (0,2,0) |
| 40.81 | 2.2110 | 12.6 | (2,0,0) |
| 46.31 | 1.9607 | 16.4 | (2,2,0) |
| 46.31 | 1.9604 | 16.5 | (0,2,2) |
| 46.33 | 1.9598 | 16.3 | (2,0,2) |
| 50.53 | 1.8062 | 13.6 | (2,3,1) |
| 50.54 | 1.8060 | 16.2 | (1,3,2) |
Energy Properties
Formation Energy/atom
-3.01715
eV/atom
Energy/atom
-6.16903
eV/atom
Energy above Hull
0.0127
eV/atom
Uncorrected Energy
-11.0533
eV/atom
Volume/atom
15.19
ų
c/a Ratio
1.0002
Electronic Properties
Metallic
Non-metal
Band Gap
1.169
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
0.016460
μB/ų
Elastic Properties
KVRH
7.646
GPa
GVRH
11.439
GPa
Young's Modulus E
22.898
GPa
Poisson Ratio ν
0.001
Pugh Ratio K/G
0.668
Vickers Hardness Est.
10.332
GPa
Ductility
Ductile
Anisotropy
11.041
Lame λ
0.020
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
11.0410
Homogeneous Poisson ν
0.0010
Debye Temperature
248.6
K
Sound Velocity
1,777.1
m/s
Homogeneity
0.0010
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9056
Reference Citation
The crystal structure and related material properties of ZrPdF6 were obtained from the Materials Project database (MP-ID: mp-9056, 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_ZrPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78480064
_cell_length_b 5.78723487
_cell_length_c 5.78591764
_cell_angle_alpha 55.14977810
_cell_angle_beta 55.15514996
_cell_angle_gamma 55.13448113
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPdF6
_chemical_formula_sum 'Zr1 Pd1 F6'
_cell_volume 121.50927782
_cell_formula_units_Z 1
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
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd1 1 0.00000000 -0.00000000 -0.00000000 1.0
F F2 1 0.60914941 0.25918223 0.87120844 1.0
F F3 1 0.25849741 0.87072036 0.60995159 1.0
F F4 1 0.12925386 0.39029942 0.74000621 1.0
F F5 1 0.74150259 0.12927964 0.39004841 1.0
F F6 1 0.39085059 0.74081777 0.12879156 1.0
F F7 1 0.87074614 0.60970058 0.25999379 1.0
