Basic Information
Formula
Yb6Sn7Pd5
MP-ID
mp-3295970
Elements
3
Sites
18
Density
10.0148
g/cm³
Volume
398.16
ų
Cell a
7.5930
Å
Cell b
7.5930
Å
Cell c
7.9745
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 23.43 | 3.7965 | 2.8 | (2,-1,-1,0) |
| 27.12 | 3.2878 | 6.8 | (2,0,-2,0) |
| 32.57 | 2.7495 | 100.0 | (2,-1,-1,2) |
| 35.39 | 2.5367 | 84.2 | (2,0,-2,2) |
| 36.14 | 2.4854 | 45.6 | (3,-1,-2,0) |
| 41.18 | 2.1919 | 34.8 | (3,0,-3,0) |
| 41.47 | 2.1775 | 1.7 | (2,-1,-1,3) |
| 42.88 | 2.1092 | 20.3 | (3,-1,-2,2) |
| 45.50 | 1.9936 | 23.5 | (0,0,0,4) |
| 47.92 | 1.8982 | 3.3 | (4,-2,-2,0) |
| 50.01 | 1.8238 | 13.9 | (4,-1,-3,0) |
| 53.46 | 1.7139 | 3.4 | (4,-2,-2,2) |
| 53.77 | 1.7047 | 1.6 | (2,0,-2,4) |
| 55.40 | 1.6585 | 16.5 | (4,-1,-3,2) |
| 55.93 | 1.6439 | 2.2 | (4,0,-4,0) |
| 59.44 | 1.5551 | 20.7 | (3,-1,-2,4) |
| 60.96 | 1.5198 | 1.9 | (4,0,-4,2) |
| 61.46 | 1.5086 | 3.1 | (5,-2,-3,0) |
| 61.68 | 1.5039 | 1.7 | (4,-1,-3,3) |
| 63.03 | 1.4748 | 19.0 | (3,0,-3,4) |
| 63.24 | 1.4704 | 1.4 | (2,-1,-1,5) |
| 64.99 | 1.4349 | 3.9 | (5,-1,-4,0) |
| 66.24 | 1.4110 | 29.4 | (5,-2,-3,2) |
| 68.22 | 1.3747 | 2.1 | (4,-2,-2,4) |
Energy Properties
Formation Energy/atom
-0.86595
eV/atom
Energy/atom
-29.04383
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.0438
eV/atom
Volume/atom
22.12
ų
c/a Ratio
1.0503
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0072
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.389
Element Family
PostTransition-Noble
Solute Fraction
0.611
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0893
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0565
J/mol·K
Ω Parameter
1.5355
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.768%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4627
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.310
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9915
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295970
Reference Citation
The crystal structure and related material properties of Yb6Sn7Pd5 were obtained from the Materials Project database (MP-ID: mp-3295970, 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_Yb6Sn7Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59295208
_cell_length_b 7.59295202
_cell_length_c 7.97453163
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000028
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb6Sn7Pd5
_chemical_formula_sum 'Yb6 Sn7 Pd5'
_cell_volume 398.15954350
_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
Yb Yb0 1 0.40943939 0.00612260 0.26492759 1.0
Yb Yb1 1 0.59668421 0.59056061 0.26492759 1.0
Yb Yb2 1 0.99387740 0.40331579 0.26492759 1.0
Yb Yb3 1 0.40928030 0.00570796 0.73514784 1.0
Yb Yb4 1 0.59642766 0.59071970 0.73514784 1.0
Yb Yb5 1 0.99429204 0.40357234 0.73514784 1.0
Sn Sn6 1 0.75565609 0.02274157 0.99995447 1.0
Sn Sn7 1 0.25709001 0.25993004 0.50000128 1.0
Sn Sn8 1 0.00283803 0.74290999 0.50000128 1.0
Sn Sn9 1 0.97725843 0.73291452 0.99995447 1.0
Sn Sn10 1 0.26708548 0.24434391 0.99995447 1.0
Sn Sn11 1 0.74006996 0.99716197 0.50000128 1.0
Sn Sn12 1 0.33333300 0.66666700 0.00033093 1.0
Pd Pd13 1 0.33333300 0.66666700 0.49961613 1.0
Pd Pd14 1 0.66666700 0.33333300 0.99971886 1.0
Pd Pd15 1 0.66666700 0.33333300 0.50040278 1.0
Pd Pd16 1 0.00000000 0.00000000 0.24881822 1.0
Pd Pd17 1 0.00000000 0.00000000 0.75102053 1.0
