Sr2Ir2I

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200697 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sr2Ir2I

MP-ID

mp-3200697

Elements

Sites

Density

7.6786

g/cm³

Volume

296.95

Å³

Cell a

4.3503

Cell b

4.3503

Cell c

18.1182

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
9.76	9.0591	100.0	(0,0,0,2)
19.60	4.5296	31.5	(0,0,0,4)
23.62	3.7675	2.9	(1,0,-1,0)
24.13	3.6886	3.9	(1,0,-1,1)
24.13	3.6886	7.9	(1,-1,0,1)
25.61	3.4787	5.2	(1,0,-1,2)
25.61	3.4787	2.6	(1,-1,0,2)
27.91	3.1965	9.5	(1,0,-1,3)
29.58	3.0197	2.7	(0,0,0,6)
30.87	2.8965	96.2	(1,0,-1,4)
34.34	2.6117	4.0	(1,0,-1,5)
38.20	2.3562	9.6	(1,0,-1,6)
38.20	2.3562	4.8	(1,-1,0,6)
39.80	2.2648	18.8	(0,0,0,8)
41.52	2.1752	19.0	(1,1,-2,0)
41.52	2.1752	37.9	(2,-1,-1,0)
42.37	2.1334	3.5	(1,0,-1,7)
42.75	2.1150	6.2	(1,1,-2,2)
42.75	2.1150	12.3	(2,-1,-1,2)
46.30	1.9608	13.8	(2,-1,-1,4)
46.30	1.9608	6.9	(1,-2,1,4)
46.80	1.9411	2.4	(1,0,-1,8)
48.59	1.8736	1.2	(2,-2,0,1)
50.36	1.8118	3.6	(0,0,0,10)

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Energy Properties

Formation Energy/atom

-0.93327

eV/atom

Energy/atom

-32.84701

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.8470

eV/atom

Volume/atom

29.70

Å³

c/a Ratio

4.1648

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.925%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7077

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Sr-rich Multi-Component

Matrix Element

Sr · 0.400

Related Tasks

Related computation task IDs (1)

aaahactt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200697

Reference Citation

The crystal structure and related material properties of Sr2Ir2I were obtained from the Materials Project database (MP-ID: mp-3200697, 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_Sr2Ir2I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35031046
_cell_length_b   4.35031002
_cell_length_c   18.11820143
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Ir2I
_chemical_formula_sum   'Sr4 Ir4 I2'
_cell_volume   296.95197949
_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
  Sr  Sr0  1  0.00000000  0.00000000  0.11109465  1.0
  Sr  Sr1  1  0.00000000  0.00000000  0.88890535  1.0
  Sr  Sr2  1  0.00000000  0.00000000  0.61109465  1.0
  Sr  Sr3  1  0.00000000  0.00000000  0.38890535  1.0
  Ir  Ir4  1  0.33333300  0.66666700  0.50101719  1.0
  Ir  Ir5  1  0.66666700  0.33333300  0.49898281  1.0
  Ir  Ir6  1  0.66666700  0.33333300  0.00101719  1.0
  Ir  Ir7  1  0.33333300  0.66666700  0.99898281  1.0
  I  I8  1  0.33333300  0.66666700  0.25000000  1.0
  I  I9  1  0.66666700  0.33333300  0.75000000  1.0

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