CaPtF6
Elasticity Data ELAMP-ID: mp-8255 · Space group: R-3 (#148)
Basic Information
Formula
CaPtF6
MP-ID
mp-8255
Elements
3
Sites
8
Density
4.9995
g/cm³
Volume
115.97
ų
Cell a
5.8020
Å
Cell b
5.8020
Å
Cell c
5.8020
Å
α Angle
53.16
°
β Angle
53.16
°
γ Angle
53.16
°
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 |
|---|---|---|---|
| 17.86 | 4.9677 | 26.9 | (1,1,1) |
| 20.63 | 4.3047 | 19.3 | (0,0,1) |
| 20.63 | 4.3047 | 38.5 | (1,0,0) |
| 23.10 | 3.8498 | 100.0 | (1,1,0) |
| 31.18 | 2.8689 | 14.4 | (1,1,2) |
| 31.18 | 2.8689 | 28.7 | (2,1,1) |
| 34.55 | 2.5960 | 6.4 | (0,1,-1) |
| 34.55 | 2.5960 | 12.8 | (1,0,-1) |
| 36.16 | 2.4843 | 10.4 | (2,2,1) |
| 36.16 | 2.4838 | 2.5 | (2,2,2) |
| 39.15 | 2.3008 | 8.4 | (1,0,2) |
| 39.15 | 2.3008 | 17.8 | (2,1,0) |
| 40.58 | 2.2230 | 6.6 | (1,1,-1) |
| 41.98 | 2.1523 | 6.1 | (0,0,2) |
| 41.98 | 2.1523 | 12.2 | (2,0,0) |
| 47.22 | 1.9249 | 9.6 | (2,0,2) |
| 47.22 | 1.9249 | 4.8 | (2,2,0) |
| 47.24 | 1.9242 | 1.7 | (2,2,3) |
| 47.24 | 1.9242 | 3.3 | (3,2,2) |
| 50.87 | 1.7949 | 2.0 | (1,1,3) |
| 50.87 | 1.7949 | 2.0 | (1,3,1) |
| 50.87 | 1.7949 | 2.0 | (3,1,1) |
| 50.88 | 1.7947 | 11.0 | (2,1,3) |
| 50.88 | 1.7947 | 22.1 | (3,2,1) |
Energy Properties
Formation Energy/atom
-2.67790
eV/atom
Energy/atom
-5.12343
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.2000
eV/atom
Volume/atom
14.50
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
2.657
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
19.548
GPa
GVRH
11.715
GPa
Young's Modulus E
29.293
GPa
Poisson Ratio ν
0.250
Pugh Ratio K/G
1.669
Vickers Hardness Est.
1.635
GPa
Ductility
Ductile
Anisotropy
11.744
Lame λ
11.738
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
11.7440
Homogeneous Poisson ν
0.2500
Debye Temperature
236.7
K
Sound Velocity
1,699.5
m/s
Homogeneity
0.2500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8255
Reference Citation
The crystal structure and related material properties of CaPtF6 were obtained from the Materials Project database (MP-ID: mp-8255, 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_CaPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80199970
_cell_length_b 5.80199994
_cell_length_c 5.80200072
_cell_angle_alpha 53.15730875
_cell_angle_beta 53.15730077
_cell_angle_gamma 53.15730590
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPtF6
_chemical_formula_sum 'Ca1 Pt1 F6'
_cell_volume 115.96896756
_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
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt1 1 -0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.38285761 0.07137991 0.77755345 1.0
F F3 1 0.07137991 0.77755345 0.38285761 1.0
F F4 1 0.22244655 0.61714239 0.92862009 1.0
F F5 1 0.92862009 0.22244655 0.61714239 1.0
F F6 1 0.61714239 0.92862009 0.22244655 1.0
F F7 1 0.77755345 0.38285761 0.07137991 1.0
