Pr2Y(SiIr)2

High-Entropy Materials HEA

MP-ID: mp-3248795 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Pr2Y(SiIr)2

MP-ID

mp-3248795

Elements

Sites

Density

9.0443

g/cm³

Volume

297.92

Å³

Cell a

5.8019

Cell b

5.8019

Cell c

13.2930

α Angle

90.00

β Angle

90.00

γ Angle

138.26

Space Group

Cmcm

Point Group

mmm

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
16.35	5.4212	2.6	(1,-1,0)
17.67	5.0198	12.7	(1,-1,1)
21.15	4.2010	18.8	(1,-1,2)
23.02	3.8629	6.4	(1,0,0)
25.97	3.4308	10.6	(1,-1,3)
26.69	3.3398	8.8	(1,0,2)
26.69	3.3398	8.8	(0,1,2)
26.83	3.3233	6.8	(0,0,4)
30.71	2.9117	100.0	(1,0,3)
31.58	2.8333	37.1	(1,-1,4)
32.92	2.7210	33.9	(2,-1,0)
32.92	2.7210	33.9	(1,-2,0)
33.05	2.7106	27.5	(2,-2,0)
33.62	2.6657	7.2	(2,-1,1)
33.62	2.6657	7.2	(1,-2,1)
33.75	2.6559	2.5	(2,-2,1)
35.64	2.5193	25.9	(1,0,4)
35.78	2.5099	9.4	(2,-2,2)
37.68	2.3870	3.8	(1,-1,5)
38.84	2.3187	27.6	(2,-1,3)
38.95	2.3123	24.0	(2,-2,3)
40.73	2.2155	7.8	(0,0,6)
41.22	2.1900	13.0	(1,0,5)
42.96	2.1053	17.3	(2,-1,4)

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Energy Properties

Formation Energy/atom

-0.99142

eV/atom

Energy/atom

-29.76110

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.7611

eV/atom

Volume/atom

21.28

Å³

c/a Ratio

2.2912

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

Pr · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

1.1020

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.269%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4556

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.038

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248795

Reference Citation

The crystal structure and related material properties of Pr2Y(SiIr)2 were obtained from the Materials Project database (MP-ID: mp-3248795, 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_Pr2Y(SiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80188064
_cell_length_b   5.80188005
_cell_length_c   13.29298749
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   138.25680207
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Y(SiIr)2
_chemical_formula_sum   'Pr4 Y2 Si4 Ir4'
_cell_volume   297.91983296
_cell_formula_units_Z   2
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  0.76974485  0.23025515  0.60447137  1.0
  Pr  Pr1  1  0.23025515  0.76974485  0.39552863  1.0
  Pr  Pr2  1  0.76974485  0.23025515  0.89552863  1.0
  Pr  Pr3  1  0.23025515  0.76974485  0.10447137  1.0
  Y  Y4  1  0.51678466  0.48321534  0.25000000  1.0
  Y  Y5  1  0.48321534  0.51678466  0.75000000  1.0
  Si  Si6  1  0.05538792  0.94461208  0.58920445  1.0
  Si  Si7  1  0.05538792  0.94461208  0.91079555  1.0
  Si  Si8  1  0.94461208  0.05538792  0.41079555  1.0
  Si  Si9  1  0.94461208  0.05538792  0.08920445  1.0
  Ir  Ir10  1  0.82276960  0.17723040  0.25000000  1.0
  Ir  Ir11  1  0.17723040  0.82276960  0.75000000  1.0
  Ir  Ir12  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir13  1  0.50000000  0.50000000  0.50000000  1.0

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