Yb2Sn4PdRu

High-Entropy Materials HEA

MP-ID: mp-3252548 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Yb2Sn4PdRu

MP-ID

mp-3252548

Elements

Sites

Density

9.7341

g/cm³

Volume

175.44

Å³

Cell a

5.7870

Cell b

5.7870

Cell c

7.4878

α Angle

90.00

β Angle

90.00

γ Angle

135.60

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
16.55	5.3580	1.7	(1,-1,0)
21.95	4.0487	1.4	(1,0,0)
23.77	3.7439	3.4	(0,0,2)
25.00	3.5614	1.1	(1,0,1)
29.10	3.0689	2.6	(1,-1,2)
32.36	2.7664	18.1	(2,-1,0)
32.58	2.7488	100.0	(1,0,2)
33.45	2.6790	9.8	(2,-2,0)
34.57	2.5949	64.8	(2,-1,1)
35.59	2.5224	34.6	(2,-2,1)
39.84	2.2625	20.5	(1,-1,3)
40.55	2.2249	26.3	(2,-1,2)
41.29	2.1864	37.0	(1,1,0)
41.45	2.1787	11.4	(2,-2,2)
42.55	2.1247	15.5	(1,0,3)
48.64	1.8720	11.7	(0,0,4)
49.17	1.8532	7.8	(2,-1,3)
49.94	1.8262	5.2	(2,-2,3)
51.31	1.7807	1.2	(2,0,2)
53.96	1.6991	3.8	(1,0,4)
54.15	1.6939	2.6	(1,-3,0)
54.15	1.6939	2.6	(3,-1,0)
55.63	1.6521	19.2	(3,-1,1)
57.14	1.6120	7.6	(3,-3,2)

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Energy Properties

Formation Energy/atom

-0.57290

eV/atom

Energy/atom

-28.12646

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1265

eV/atom

Volume/atom

21.93

Å³

c/a Ratio

1.2939

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

Sn · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

4.7382

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.238%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4187

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.301

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252548

Reference Citation

The crystal structure and related material properties of Yb2Sn4PdRu were obtained from the Materials Project database (MP-ID: mp-3252548, 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_Yb2Sn4PdRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78695314
_cell_length_b   5.78695339
_cell_length_c   7.48784116
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   135.60319680
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Sn4PdRu
_chemical_formula_sum   'Yb2 Sn4 Pd1 Ru1'
_cell_volume   175.43690102
_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  0.43028414  0.56971586  0.25000000  1.0
  Yb  Yb1  1  0.56938408  0.43061592  0.75000000  1.0
  Sn  Sn2  1  0.85790162  0.14209838  0.54953609  1.0
  Sn  Sn3  1  0.14191652  0.85808348  0.45622878  1.0
  Sn  Sn4  1  0.85790162  0.14209838  0.95046291  1.0
  Sn  Sn5  1  0.14191652  0.85808348  0.04377122  1.0
  Pd  Pd6  1  0.70770316  0.29229684  0.25000000  1.0
  Ru  Ru7  1  0.29299234  0.70700766  0.75000000  1.0

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