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Yb6Sn7Pd5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295970 · Space group: P-6 (#174)

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
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.389
Element Family
PostTransition-Noble
Solute Fraction
0.611
Interstitial Fraction
0.000

High-Entropy Alloy Features

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

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.574
Family
Sn-rich Multi-Component
Matrix Element
Sn · 0.389

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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