Pr2Y(Si3Pd10)2

High-Entropy Materials HEA

MP-ID: mp-3295236 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Pr2Y(Si3Pd10)2

MP-ID

mp-3295236

Elements

Sites

Density

9.5143

g/cm³

Volume

465.59

Å³

Cell a

8.6997

Cell b

8.6997

Cell c

8.6997

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.40	6.1516	1.5	(1,1,0)
32.55	2.7511	15.3	(1,3,2)
32.55	2.7511	30.6	(3,2,1)
32.55	2.7511	7.7	(3,1,2)
32.55	2.7511	23.0	(2,1,-1)
32.55	2.7511	15.3	(1,2,-1)
35.75	2.5114	7.0	(2,3,3)
35.75	2.5114	21.1	(0,3,1)
35.75	2.5114	28.1	(3,1,0)
35.75	2.5114	14.0	(1,3,0)
35.75	2.5114	7.0	(1,1,-2)
35.75	2.5114	7.0	(1,0,3)
38.00	2.3678	34.7	(0,3,2)
38.00	2.3678	50.0	(0,2,3)
38.00	2.3678	100.0	(3,0,0)
38.00	2.3678	34.7	(3,0,2)
38.00	2.3678	61.6	(2,2,-1)
38.00	2.3678	11.6	(2,0,3)
41.52	2.1749	14.4	(2,4,2)
41.52	2.1749	28.8	(2,-2,0)
41.52	2.1749	28.8	(2,0,-2)
41.52	2.1749	14.4	(0,2,-2)
43.52	2.0796	3.8	(2,4,3)
43.52	2.0796	7.7	(1,4,2)

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Energy Properties

Formation Energy/atom

-0.82044

eV/atom

Energy/atom

-21.19883

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1988

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.690

Element Family

4d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8828

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3393

J/mol·K

Ω Parameter

0.6985

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.687%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3192

smaller = more stable mixing

VEC

8.034

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.441

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmpw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295236

Reference Citation

The crystal structure and related material properties of Pr2Y(Si3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3295236, 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_Pr2Y(Si3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69971031
_cell_length_b   8.69971424
_cell_length_c   8.69970924
_cell_angle_alpha   59.99993748
_cell_angle_beta   59.99999763
_cell_angle_gamma   59.99999130
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Y(Si3Pd10)2
_chemical_formula_sum   'Pr2 Y1 Si6 Pd20'
_cell_volume   465.58531905
_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
  Pr  Pr0  1  0.25000000  0.25000000  0.25000000  1.0
  Pr  Pr1  1  0.75000000  0.75000000  0.75000000  1.0
  Y  Y2  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si3  1  0.73443858  0.26556142  0.26556142  1.0
  Si  Si4  1  0.26556142  0.73443858  0.73443858  1.0
  Si  Si5  1  0.26556142  0.73443858  0.26556142  1.0
  Si  Si6  1  0.73443858  0.26556142  0.73443858  1.0
  Si  Si7  1  0.26556142  0.26556142  0.73443858  1.0
  Si  Si8  1  0.73443858  0.73443858  0.26556142  1.0
  Pd  Pd9  1  0.38583876  0.38583876  0.38583876  1.0
  Pd  Pd10  1  0.61416124  0.61416124  0.61416124  1.0
  Pd  Pd11  1  0.38583876  0.38583876  0.84248471  1.0
  Pd  Pd12  1  0.38583876  0.84248471  0.38583876  1.0
  Pd  Pd13  1  0.61416124  0.61416124  0.15751529  1.0
  Pd  Pd14  1  0.61416124  0.15751529  0.61416124  1.0
  Pd  Pd15  1  0.84248471  0.38583876  0.38583876  1.0
  Pd  Pd16  1  0.15751529  0.61416124  0.61416124  1.0
  Pd  Pd17  1  0.34612955  1.00000000  0.00000000  1.0
  Pd  Pd18  1  0.65387045  0.00000000  1.00000000  1.0
  Pd  Pd19  1  0.00000000  0.34612955  0.65387045  1.0
  Pd  Pd20  1  0.00000000  0.65387045  0.34612955  1.0
  Pd  Pd21  1  0.00000000  0.34612955  1.00000000  1.0
  Pd  Pd22  1  0.65387045  1.00000000  0.34612955  1.0
  Pd  Pd23  1  1.00000000  0.65387045  0.00000000  1.0
  Pd  Pd24  1  0.34612955  0.00000000  0.65387045  1.0
  Pd  Pd25  1  0.00000000  1.00000000  0.34612855  1.0
  Pd  Pd26  1  1.00000000  0.00000000  0.65387145  1.0
  Pd  Pd27  1  0.65387045  0.34612955  1.00000000  1.0
  Pd  Pd28  1  0.34612955  0.65387045  0.00000000  1.0

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