PrY(Si2Ir3)2

High-Entropy Materials HEA

MP-ID: mp-3248688 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

PrY(Si2Ir3)2

MP-ID

mp-3248688

Elements

Sites

Density

12.7129

g/cm³

Volume

195.34

Å³

Cell a

6.6604

Cell b

6.6604

Cell c

6.6604

α Angle

130.39

β Angle

114.66

γ Angle

86.26

Space Group

Imm2

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
18.25	4.8606	7.5	(1,1,-1)
18.31	4.8451	14.0	(0,1,0)
20.12	4.4127	7.7	(1,-1,0)
24.76	3.5954	43.6	(1,-1,1)
27.30	3.2672	2.9	(2,0,-1)
30.94	2.8906	23.2	(0,2,-2)
30.97	2.8873	58.7	(1,-2,1)
35.69	2.5159	1.1	(1,-2,0)
35.69	2.5159	1.1	(1,0,-2)
36.99	2.4303	52.1	(2,2,-2)
37.11	2.4226	100.0	(0,2,0)
40.82	2.2107	23.3	(0,3,-2)
40.82	2.2107	23.3	(2,1,0)
40.90	2.2063	9.0	(2,-2,0)
40.90	2.2063	9.0	(0,0,2)
40.97	2.2029	7.5	(2,-2,1)
42.46	2.1288	2.9	(2,2,-1)
45.02	2.0135	13.7	(1,3,-3)
45.02	2.0135	13.7	(3,1,-1)
45.13	2.0091	43.1	(1,1,-3)
45.13	2.0091	14.4	(3,-1,-1)
45.19	2.0064	4.0	(1,-3,2)
45.19	2.0064	12.1	(0,2,-3)
49.72	1.8338	1.1	(1,3,-1)

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Energy Properties

Formation Energy/atom

-1.04212

eV/atom

Energy/atom

-34.28951

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.2895

eV/atom

Volume/atom

16.28

Å³

c/a Ratio

1.0000

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

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

1.0153

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.939%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3634

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.140

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248688

Reference Citation

The crystal structure and related material properties of PrY(Si2Ir3)2 were obtained from the Materials Project database (MP-ID: mp-3248688, 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_PrY(Si2Ir3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66040787
_cell_length_b   6.66040883
_cell_length_c   6.66040834
_cell_angle_alpha   130.38810997
_cell_angle_beta   114.65781718
_cell_angle_gamma   86.26396368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrY(Si2Ir3)2
_chemical_formula_sum   'Pr1 Y1 Si4 Ir6'
_cell_volume   195.33511609
_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  0.75000000  0.02921669  0.27921669  1.0
  Y  Y1  1  0.25000000  0.96329306  0.71329306  1.0
  Si  Si2  1  0.07792228  0.27605224  0.19812996  1.0
  Si  Si3  1  0.91943930  0.71786440  0.79842510  1.0
  Si  Si4  1  0.42207772  0.62020768  0.19812996  1.0
  Si  Si5  1  0.58056070  0.37898579  0.79842510  1.0
  Ir  Ir6  1  0.49458727  0.49814661  0.49273388  1.0
  Ir  Ir7  1  0.00541273  0.49814661  0.00355834  1.0
  Ir  Ir8  1  0.27763286  0.00099041  0.28568741  1.0
  Ir  Ir9  1  0.71530300  0.00099041  0.72335755  1.0
  Ir  Ir10  1  0.22236714  0.50805354  0.72335755  1.0
  Ir  Ir11  1  0.78469700  0.50805354  0.28568741  1.0

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