SrNiIr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631346 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

SrNiIr2

MP-ID

mp-631346

Elements

Sites

Density

12.5044

g/cm³

Volume

70.48

Å³

Cell a

4.6366

Cell b

4.6366

Cell c

4.6366

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 8)

2θ	d (Å)	I	hkl
27.20	3.2786	22.2	(1,1,0)
38.85	2.3183	100.0	(2,1,1)
48.07	1.8929	6.7	(2,2,2)
56.11	1.6393	17.2	(2,2,0)
63.44	1.4662	9.1	(3,2,1)
70.34	1.3385	34.8	(3,3,2)
83.38	1.1591	11.1	(4,2,2)
89.73	1.0929	4.9	(4,3,3)

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Energy Properties

Formation Energy/atom

0.68151

eV/atom

Energy/atom

-32.28002

eV/atom

Energy above Hull

0.9291

eV/atom

Uncorrected Energy

-5.5657

eV/atom

Volume/atom

17.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8297

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025960

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.5937

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.033%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5132

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.879

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (5)

aaadnvjw aaadutop aaadylzz aaaesjno aaafxfav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631346

Reference Citation

The crystal structure and related material properties of SrNiIr2 were obtained from the Materials Project database (MP-ID: mp-631346, 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_SrNiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63656846
_cell_length_b   4.63656846
_cell_length_c   4.63656846
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNiIr2
_chemical_formula_sum   'Sr1 Ni1 Ir2'
_cell_volume   70.48148280
_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  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir2  1  0.25000000  0.25000000  0.25000000  1.0
  Ir  Ir3  1  0.75000000  0.75000000  0.75000000  1.0

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