Yb3Si6Pd19Pt

High-Entropy Materials HEA

MP-ID: mp-3296846 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Yb3Si6Pd19Pt

MP-ID

mp-3296846

Elements

Sites

Density

10.6747

g/cm³

Volume

451.85

Å³

Cell a

8.6261

Cell b

8.6261

Cell c

8.6261

α Angle

59.80

β Angle

59.80

γ Angle

59.80

Space Group

R3m

Point Group

Crystal System

Trigonal

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
12.55	7.0536	2.2	(1,1,1)
12.60	7.0258	1.1	(1,0,0)
14.54	6.0905	2.5	(1,1,0)
20.65	4.3003	4.4	(1,0,-1)
24.19	3.6797	4.3	(2,2,1)
24.24	3.6717	6.0	(2,0,1)
24.24	3.6717	1.2	(2,1,0)
29.33	3.0453	1.2	(2,2,0)
32.84	2.7270	24.9	(3,2,1)
32.92	2.7205	20.0	(2,1,-1)
36.03	2.4926	7.0	(2,3,3)
36.03	2.4926	14.1	(3,3,2)
36.14	2.4852	27.8	(3,1,0)
36.18	2.4828	21.4	(2,-1,-1)
38.28	2.3512	21.7	(3,3,3)
38.35	2.3471	19.9	(3,3,1)
38.40	2.3440	31.7	(2,3,0)
38.40	2.3440	15.9	(3,2,0)
38.44	2.3419	100.0	(3,0,0)
41.89	2.1565	34.1	(4,2,2)
42.02	2.1501	34.3	(2,0,-2)
43.89	2.0630	10.6	(4,2,3)
43.89	2.0630	2.1	(4,3,2)
43.95	2.0602	3.5	(2,4,1)

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Energy Properties

Formation Energy/atom

-0.85064

eV/atom

Energy/atom

-23.26329

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.2633

eV/atom

Volume/atom

15.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.655

Element Family

4d-TM

Solute Fraction

0.345

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9538

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9301

J/mol·K

Ω Parameter

1.1364

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.135%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3377

smaller = more stable mixing

VEC

9.172

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.076

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6880

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfozu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296846

Reference Citation

The crystal structure and related material properties of Yb3Si6Pd19Pt were obtained from the Materials Project database (MP-ID: mp-3296846, 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…

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Raw CIF Data

# generated using pymatgen
data_Yb3Si6Pd19Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62611874
_cell_length_b   8.62611931
_cell_length_c   8.62611913
_cell_angle_alpha   59.80411883
_cell_angle_beta   59.80411798
_cell_angle_gamma   59.80411955
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Si6Pd19Pt
_chemical_formula_sum   'Yb3 Si6 Pd19 Pt1'
_cell_volume   451.85170461
_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  0.24990318  0.24990318  0.24990318  1.0
  Yb  Yb1  1  0.74969013  0.74969013  0.74969013  1.0
  Yb  Yb2  1  0.99994321  0.99994321  0.99994321  1.0
  Si  Si3  1  0.72992257  0.26954802  0.26954802  1.0
  Si  Si4  1  0.26897220  0.73163955  0.73163955  1.0
  Si  Si5  1  0.26954802  0.72992257  0.26954802  1.0
  Si  Si6  1  0.73163955  0.26897220  0.73163955  1.0
  Si  Si7  1  0.26954802  0.26954802  0.72992257  1.0
  Si  Si8  1  0.73163955  0.73163955  0.26897220  1.0
  Pd  Pd9  1  0.61668054  0.61668054  0.61668054  1.0
  Pd  Pd10  1  0.38312321  0.38312321  0.85027586  1.0
  Pd  Pd11  1  0.38312321  0.85027586  0.38312321  1.0
  Pd  Pd12  1  0.61846602  0.61846602  0.14865584  1.0
  Pd  Pd13  1  0.61846602  0.14865584  0.61846602  1.0
  Pd  Pd14  1  0.85027586  0.38312321  0.38312321  1.0
  Pd  Pd15  1  0.14865584  0.61846602  0.61846602  1.0
  Pd  Pd16  1  0.34372716  0.99988750  0.99988750  1.0
  Pd  Pd17  1  0.65581531  0.99918868  0.99918868  1.0
  Pd  Pd18  1  0.00020496  0.34348957  0.65537900  1.0
  Pd  Pd19  1  0.00020496  0.65537900  0.34348957  1.0
  Pd  Pd20  1  0.99988750  0.34372716  0.99988750  1.0
  Pd  Pd21  1  0.65537900  0.00020496  0.34348957  1.0
  Pd  Pd22  1  0.99918868  0.65581531  0.99918868  1.0
  Pd  Pd23  1  0.34348957  0.00020496  0.65537900  1.0
  Pd  Pd24  1  0.99988750  0.99988750  0.34372716  1.0
  Pd  Pd25  1  0.99918868  0.99918868  0.65581531  1.0
  Pd  Pd26  1  0.65537900  0.34348957  0.00020496  1.0
  Pd  Pd27  1  0.34348957  0.65537900  0.00020496  1.0
  Pt  Pt28  1  0.38455799  0.38455799  0.38455799  1.0

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