Sr2CuIr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200971 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Sr2CuIr2

MP-ID

mp-3200971

Elements

Sites

Density

9.2628

g/cm³

Volume

111.72

Å³

Cell a

5.9046

Cell b

5.9046

Cell c

5.9046

α Angle

134.32

β Angle

129.27

γ Angle

70.63

Space Group

Immm

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
18.41	4.8180	100.0	(1,1,-1)
21.47	4.1394	82.4	(1,0,-1)
26.24	3.3968	8.1	(0,0,1)
32.24	2.7762	11.5	(1,1,-2)
32.24	2.7762	34.6	(2,0,-1)
33.03	2.7116	11.3	(1,2,-2)
33.03	2.7116	11.3	(2,1,-1)
34.08	2.6305	96.3	(2,1,-2)
35.49	2.5294	3.4	(1,-1,1)
37.33	2.4090	37.0	(2,2,-2)
39.31	2.2920	58.3	(1,-1,-1)
40.27	2.2395	27.0	(0,2,-2)
40.27	2.2395	27.0	(2,0,0)
41.85	2.1583	65.6	(0,1,-2)
41.85	2.1583	65.6	(1,-2,1)
43.74	2.0697	22.5	(2,0,-2)
46.20	1.9650	1.2	(3,1,-2)
50.03	1.8232	6.3	(1,2,-3)
50.03	1.8232	12.7	(0,3,-2)
50.03	1.8232	6.3	(3,0,-1)
50.69	1.8009	1.8	(2,3,-3)
51.44	1.7766	2.9	(3,2,-3)
52.26	1.7504	3.0	(2,1,-3)
52.26	1.7504	8.9	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.27603

eV/atom

Energy/atom

-29.44739

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.4474

eV/atom

Volume/atom

22.34

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

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

4.5345

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.494%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5739

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.457

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Sr-rich Multi-Component

Matrix Element

Sr · 0.400

Related Tasks

Related computation task IDs (1)

aaahadeh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200971

Reference Citation

The crystal structure and related material properties of Sr2CuIr2 were obtained from the Materials Project database (MP-ID: mp-3200971, 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_Sr2CuIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90454822
_cell_length_b   5.90454893
_cell_length_c   5.90454953
_cell_angle_alpha   134.31877330
_cell_angle_beta   129.27033394
_cell_angle_gamma   70.63226758
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CuIr2
_chemical_formula_sum   'Sr2 Cu1 Ir2'
_cell_volume   111.72426566
_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  0.69097484  0.19097484  0.49999900  1.0
  Sr  Sr1  1  0.30902416  0.80902516  0.50000100  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.74512890  0.50000000  0.24512890  1.0
  Ir  Ir4  1  0.25487010  0.50000100  0.75487110  1.0

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