MgPdF6
Elasticity Data ELAMP-ID: mp-7921 · Space group: R-3 (#148)
Basic Information
Formula
MgPdF6
MP-ID
mp-7921
Elements
3
Sites
8
Density
4.2784
g/cm³
Volume
94.98
ų
Cell a
5.3335
Å
Cell b
5.3335
Å
Cell c
5.3335
Å
α Angle
55.07
°
β Angle
55.07
°
γ Angle
55.07
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 19.68 | 4.5100 | 29.8 | (1,1,1) |
| 21.82 | 4.0726 | 71.8 | (1,0,0) |
| 24.65 | 3.6113 | 50.0 | (0,1,1) |
| 24.65 | 3.6113 | 100.0 | (1,1,0) |
| 33.80 | 2.6516 | 49.2 | (2,1,1) |
| 36.44 | 2.4657 | 9.9 | (1,0,-1) |
| 36.44 | 2.4657 | 5.0 | (0,1,-1) |
| 39.42 | 2.2858 | 4.3 | (1,2,2) |
| 39.42 | 2.2858 | 8.7 | (2,2,1) |
| 41.75 | 2.1634 | 55.8 | (2,1,0) |
| 42.88 | 2.1092 | 3.2 | (1,-1,-1) |
| 42.88 | 2.1092 | 6.5 | (1,1,-1) |
| 44.49 | 2.0363 | 6.4 | (2,0,0) |
| 44.49 | 2.0363 | 12.7 | (0,2,0) |
| 50.55 | 1.8056 | 7.6 | (0,2,2) |
| 50.55 | 1.8056 | 15.3 | (2,2,0) |
| 51.93 | 1.7609 | 5.8 | (3,2,2) |
| 54.76 | 1.6763 | 2.0 | (3,1,1) |
| 54.76 | 1.6763 | 3.9 | (1,3,1) |
| 55.20 | 1.6640 | 51.4 | (3,2,1) |
| 57.50 | 1.6028 | 6.1 | (2,0,-1) |
| 57.50 | 1.6028 | 3.0 | (0,2,-1) |
| 58.72 | 1.5724 | 9.9 | (3,3,2) |
| 58.81 | 1.5701 | 10.4 | (2,-1,1) |
Energy Properties
Formation Energy/atom
-2.42678
eV/atom
Energy/atom
-4.71401
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.0644
eV/atom
Volume/atom
11.87
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
1.829
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
30.483
GPa
GVRH
22.643
GPa
Young's Modulus E
54.448
GPa
Poisson Ratio ν
0.202
Pugh Ratio K/G
1.346
Vickers Hardness Est.
5.762
GPa
Ductility
Ductile
Anisotropy
5.285
Lame λ
15.388
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
5.2850
Homogeneous Poisson ν
0.2020
Debye Temperature
408.5
K
Sound Velocity
2,540.4
m/s
Homogeneity
0.2020
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-7921
Reference Citation
The crystal structure and related material properties of MgPdF6 were obtained from the Materials Project database (MP-ID: mp-7921, 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_MgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33347188
_cell_length_b 5.33347167
_cell_length_c 5.33347146
_cell_angle_alpha 55.07089444
_cell_angle_beta 55.07090145
_cell_angle_gamma 55.07090323
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPdF6
_chemical_formula_sum 'Mg1 Pd1 F6'
_cell_volume 94.97931248
_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
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd1 1 0.00000000 -0.00000000 0.00000000 1.0
F F2 1 0.38905901 0.10032975 0.75740819 1.0
F F3 1 0.10032975 0.75740819 0.38905901 1.0
F F4 1 0.24259181 0.61094099 0.89967025 1.0
F F5 1 0.89967025 0.24259181 0.61094099 1.0
F F6 1 0.61094099 0.89967025 0.24259181 1.0
F F7 1 0.75740819 0.38905901 0.10032975 1.0
