CaPdF6
Elasticity Data ELAMP-ID: mp-7922 · Space group: R-3 (#148)
Basic Information
Formula
CaPdF6
MP-ID
mp-7922
Elements
3
Sites
8
Density
3.8632
g/cm³
Volume
111.97
ų
Cell a
5.7219
Å
Cell b
5.7219
Å
Cell c
5.7219
Å
α Angle
53.39
°
β Angle
53.39
°
γ Angle
53.39
°
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 |
|---|---|---|---|
| 18.13 | 4.8918 | 16.1 | (1,1,1) |
| 20.85 | 4.2605 | 34.7 | (1,0,0) |
| 23.37 | 3.8064 | 100.0 | (1,1,0) |
| 31.60 | 2.8314 | 42.0 | (2,1,1) |
| 34.90 | 2.5705 | 8.4 | (1,0,-1) |
| 34.90 | 2.5705 | 4.2 | (0,1,-1) |
| 36.67 | 2.4505 | 1.2 | (1,2,2) |
| 36.67 | 2.4505 | 2.3 | (2,2,1) |
| 39.61 | 2.2755 | 25.3 | (2,1,0) |
| 41.01 | 2.2009 | 1.5 | (1,1,-1) |
| 42.43 | 2.1302 | 5.8 | (2,0,0) |
| 42.43 | 2.1302 | 11.6 | (0,2,0) |
| 47.79 | 1.9032 | 4.2 | (0,2,2) |
| 47.79 | 1.9032 | 8.3 | (2,2,0) |
| 47.96 | 1.8967 | 1.1 | (2,3,2) |
| 51.53 | 1.7737 | 3.8 | (3,1,1) |
| 51.58 | 1.7719 | 36.4 | (3,2,1) |
| 54.07 | 1.6961 | 8.0 | (3,3,2) |
| 54.92 | 1.6718 | 1.9 | (2,0,-1) |
| 56.07 | 1.6402 | 10.0 | (2,1,-1) |
| 56.07 | 1.6402 | 5.0 | (1,2,-1) |
| 60.53 | 1.5296 | 4.5 | (0,3,1) |
| 60.53 | 1.5296 | 9.0 | (3,1,0) |
| 60.68 | 1.5262 | 1.5 | (3,3,1) |
Energy Properties
Formation Energy/atom
-2.61524
eV/atom
Energy/atom
-4.94936
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.5883
eV/atom
Volume/atom
14.00
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
2.051
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
21.718
GPa
GVRH
12.227
GPa
Young's Modulus E
30.885
GPa
Poisson Ratio ν
0.263
Pugh Ratio K/G
1.776
Vickers Hardness Est.
1.418
GPa
Ductility
Brittle
Anisotropy
8.665
Lame λ
13.567
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
8.6650
Homogeneous Poisson ν
0.2630
Debye Temperature
296.0
K
Sound Velocity
1,978.1
m/s
Homogeneity
0.2630
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-7922
Reference Citation
The crystal structure and related material properties of CaPdF6 were obtained from the Materials Project database (MP-ID: mp-7922, 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_CaPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72185511
_cell_length_b 5.72185544
_cell_length_c 5.72185534
_cell_angle_alpha 53.39025365
_cell_angle_beta 53.39026287
_cell_angle_gamma 53.39026185
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPdF6
_chemical_formula_sum 'Ca1 Pd1 F6'
_cell_volume 111.96833308
_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
Pd Pd1 1 0.00000000 -0.00000000 0.00000000 1.0
F F2 1 0.38449129 0.06380574 0.78173593 1.0
F F3 1 0.06380574 0.78173593 0.38449129 1.0
F F4 1 0.21826407 0.61550871 0.93619426 1.0
F F5 1 0.93619426 0.21826407 0.61550871 1.0
F F6 1 0.61550871 0.93619426 0.21826407 1.0
F F7 1 0.78173593 0.38449129 0.06380574 1.0
