SrPr(Si2Ir3)2

High-Entropy Materials HEA

MP-ID: mp-3249083 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

SrPr(Si2Ir3)2

MP-ID

mp-3249083

Elements

Sites

Density

12.4601

g/cm³

Volume

199.13

Å³

Cell a

6.7086

Cell b

6.7086

Cell c

6.7086

α Angle

130.14

β Angle

115.54

γ Angle

85.66

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
15.31	5.7873	6.4	(0,1,-1)
18.03	4.9201	13.9	(1,1,-1)
18.09	4.9036	26.1	(1,0,-1)
20.01	4.4372	9.6	(0,0,1)
24.89	3.5779	75.6	(1,-1,1)
27.06	3.2951	2.8	(2,0,-1)
30.90	2.8937	42.2	(0,2,-2)
30.94	2.8903	100.0	(2,-1,0)
35.33	2.5408	2.7	(1,0,-2)
36.53	2.4601	93.6	(2,2,-2)
36.65	2.4518	90.8	(2,0,-2)
36.65	2.4518	90.8	(0,2,0)
40.58	2.2232	20.2	(1,2,-3)
40.58	2.2232	60.7	(3,0,-1)
40.67	2.2186	16.8	(0,0,2)
40.67	2.2186	16.8	(2,-2,0)
41.07	2.1978	7.1	(1,-1,2)
41.07	2.1978	7.1	(2,-2,1)
41.99	2.1515	1.3	(2,2,-3)
41.99	2.1515	3.8	(3,1,-2)
44.71	2.0271	49.1	(1,3,-3)
44.81	2.0225	25.3	(1,1,-3)
44.81	2.0225	75.8	(1,1,1)
45.19	2.0067	27.6	(0,2,-3)

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Energy Properties

Formation Energy/atom

-0.94003

eV/atom

Energy/atom

-33.75676

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.7568

eV/atom

Volume/atom

16.59

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

3.2934

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.362%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4118

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.031

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249083

Reference Citation

The crystal structure and related material properties of SrPr(Si2Ir3)2 were obtained from the Materials Project database (MP-ID: mp-3249083, 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_SrPr(Si2Ir3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70863277
_cell_length_b   6.70863236
_cell_length_c   6.70863354
_cell_angle_alpha   130.13682551
_cell_angle_beta   115.53966320
_cell_angle_gamma   85.65562992
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPr(Si2Ir3)2
_chemical_formula_sum   'Sr1 Pr1 Si4 Ir6'
_cell_volume   199.12542095
_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
  Sr  Sr0  1  0.25000000  0.97646674  0.72646674  1.0
  Pr  Pr1  1  0.75000000  0.02323792  0.27323792  1.0
  Si  Si2  1  0.08769914  0.29635143  0.20865229  1.0
  Si  Si3  1  0.92855131  0.72960479  0.80105348  1.0
  Si  Si4  1  0.41230086  0.62095315  0.20865229  1.0
  Si  Si5  1  0.57144869  0.37250216  0.80105348  1.0
  Ir  Ir6  1  0.51460654  0.49689183  0.51149737  1.0
  Ir  Ir7  1  0.98539346  0.49689183  0.98228529  1.0
  Ir  Ir8  1  0.28193644  0.99920664  0.27627888  1.0
  Ir  Ir9  1  0.72292777  0.99920664  0.71727020  1.0
  Ir  Ir10  1  0.21806356  0.49434343  0.71727020  1.0
  Ir  Ir11  1  0.77707223  0.49434343  0.27627888  1.0

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