ZnPtF6
Elasticity Data ELAMP-ID: mp-8256 · Space group: R-3 (#148)
Basic Information
Formula
ZnPtF6
MP-ID
mp-8256
Elements
3
Sites
8
Density
6.3704
g/cm³
Volume
97.62
ų
Cell a
5.4078
Å
Cell b
5.4078
Å
Cell c
5.4078
Å
α Angle
54.55
°
β Angle
54.55
°
γ Angle
54.55
°
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 |
|---|---|---|---|
| 19.34 | 4.5887 | 17.4 | (1,1,1) |
| 21.69 | 4.0977 | 27.3 | (1,0,0) |
| 21.69 | 4.0977 | 13.6 | (0,0,1) |
| 24.44 | 3.6421 | 100.0 | (1,1,0) |
| 24.44 | 3.6421 | 50.0 | (1,0,1) |
| 33.37 | 2.6850 | 20.7 | (2,1,1) |
| 33.37 | 2.6850 | 41.4 | (1,2,1) |
| 36.25 | 2.4781 | 10.5 | (1,0,-1) |
| 36.25 | 2.4781 | 10.5 | (1,-1,0) |
| 36.25 | 2.4781 | 10.5 | (0,1,-1) |
| 38.86 | 2.3174 | 5.7 | (2,2,1) |
| 38.86 | 2.3174 | 2.8 | (2,1,2) |
| 39.27 | 2.2943 | 4.4 | (2,2,2) |
| 41.41 | 2.1805 | 16.5 | (2,1,0) |
| 41.41 | 2.1805 | 8.2 | (1,0,2) |
| 42.64 | 2.1205 | 2.1 | (1,-1,-1) |
| 42.64 | 2.1205 | 2.1 | (1,1,-1) |
| 42.64 | 2.1205 | 2.1 | (1,-1,1) |
| 44.21 | 2.0488 | 9.1 | (2,0,0) |
| 44.21 | 2.0488 | 9.1 | (0,2,0) |
| 44.21 | 2.0488 | 9.1 | (0,0,2) |
| 50.09 | 1.8210 | 7.5 | (0,2,2) |
| 50.09 | 1.8210 | 7.5 | (2,2,0) |
| 50.09 | 1.8210 | 7.5 | (2,0,2) |
Energy Properties
Formation Energy/atom
-2.03247
eV/atom
Energy/atom
-4.38476
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.7996
eV/atom
Volume/atom
12.20
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
2.092
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
33.853
GPa
GVRH
19.578
GPa
Young's Modulus E
49.241
GPa
Poisson Ratio ν
0.258
Pugh Ratio K/G
1.729
Vickers Hardness Est.
3.004
GPa
Ductility
Ductile
Anisotropy
4.268
Lame λ
20.801
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
4.2680
Homogeneous Poisson ν
0.2580
Debye Temperature
284.2
K
Sound Velocity
1,948.0
m/s
Homogeneity
0.2580
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8256
Reference Citation
The crystal structure and related material properties of ZnPtF6 were obtained from the Materials Project database (MP-ID: mp-8256, 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_ZnPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40774924
_cell_length_b 5.40774895
_cell_length_c 5.40774784
_cell_angle_alpha 54.54873867
_cell_angle_beta 54.54876340
_cell_angle_gamma 54.54875285
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnPtF6
_chemical_formula_sum 'Zn1 Pt1 F6'
_cell_volume 97.61516824
_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
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt1 1 0.00000000 -0.00000000 -0.00000000 1.0
F F2 1 0.39837966 0.09188205 0.75707943 1.0
F F3 1 0.09188205 0.75707943 0.39837966 1.0
F F4 1 0.24292057 0.60162034 0.90811795 1.0
F F5 1 0.90811795 0.24292057 0.60162034 1.0
F F6 1 0.60162034 0.90811795 0.24292057 1.0
F F7 1 0.75707943 0.39837966 0.09188205 1.0
