Yb3Sn5Pd6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248814 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Yb3Sn5Pd6

MP-ID

mp-3248814

Elements

Sites

Density

10.1215

g/cm³

Volume

287.30

Å³

Cell a

4.6918

Cell b

8.3454

Cell c

8.3454

α Angle

101.25

β Angle

106.33

γ Angle

106.33

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.57	7.6459	10.1	(0,1,0)
18.70	4.7460	1.1	(0,1,1)
21.12	4.2060	8.8	(1,0,0)
28.15	3.1703	46.1	(1,1,-2)
33.59	2.6678	48.4	(0,3,-1)
34.01	2.6363	85.8	(1,2,-1)
34.01	2.6363	28.6	(1,-1,2)
34.18	2.6233	57.8	(1,1,1)
35.06	2.5596	23.4	(1,2,-2)
35.21	2.5486	69.8	(0,3,0)
36.07	2.4901	2.9	(0,3,-2)
36.99	2.4300	15.7	(1,2,0)
36.99	2.4300	47.0	(1,-1,-3)
37.92	2.3730	9.3	(0,2,2)
38.37	2.3459	100.0	(2,-1,-1)
39.87	2.2611	41.5	(1,2,-3)
42.02	2.1504	33.3	(0,3,-3)
43.30	2.0896	48.9	(1,2,1)
44.38	2.0412	19.3	(1,3,-2)
44.52	2.0352	10.9	(1,3,-1)
44.52	2.0352	10.9	(1,0,-4)
45.35	1.9997	4.2	(0,4,-1)
45.35	1.9997	4.2	(0,1,-4)
46.36	1.9587	2.2	(0,4,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.76236

eV/atom

Energy/atom

-27.26821

eV/atom

Energy above Hull

0.0387

eV/atom

Uncorrected Energy

-27.2682

eV/atom

Volume/atom

20.52

Å³

c/a Ratio

1.7787

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8207

J/mol·K

Ω Parameter

1.1827

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.575%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4202

smaller = more stable mixing

VEC

8.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.941

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9657

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.420

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.429

Related Tasks

Related computation task IDs (1)

aaahcvyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248814

Reference Citation

The crystal structure and related material properties of Yb3Sn5Pd6 were obtained from the Materials Project database (MP-ID: mp-3248814, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Yb3Sn5Pd6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69179801
_cell_length_b   8.34538045
_cell_length_c   8.34538013
_cell_angle_alpha   101.25182322
_cell_angle_beta   106.32595963
_cell_angle_gamma   106.32595315
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Sn5Pd6
_chemical_formula_sum   'Yb3 Sn5 Pd6'
_cell_volume   287.30079979
_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  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.99999800  0.69195389  0.30804511  1.0
  Yb  Yb2  1  0.99999800  0.30804511  0.69195389  1.0
  Sn  Sn3  1  0.34524452  0.67644501  0.01404304  1.0
  Sn  Sn4  1  0.65475548  0.98595696  0.32355399  1.0
  Sn  Sn5  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn6  1  0.34524452  0.01404304  0.67644501  1.0
  Sn  Sn7  1  0.65475548  0.32355399  0.98595696  1.0
  Pd  Pd8  1  0.27079092  0.39363560  0.14794724  1.0
  Pd  Pd9  1  0.83584758  0.33584658  0.33584658  1.0
  Pd  Pd10  1  0.27079092  0.14794724  0.39363560  1.0
  Pd  Pd11  1  0.72920808  0.85205276  0.60636440  1.0
  Pd  Pd12  1  0.16415142  0.66415242  0.66415242  1.0
  Pd  Pd13  1  0.72920808  0.60636440  0.85205276  1.0

Get direct link