Sr2IrO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-10254 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sr2IrO4

MP-ID

mp-10254

Elements

Sites

Density

7.3920

g/cm³

Volume

96.92

Å³

Cell a

3.9160

Cell b

3.9161

Cell c

6.8998

α Angle

106.48

β Angle

106.48

γ Angle

89.99

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
14.01	6.3202	100.0	(0,0,1)
23.79	3.7408	11.0	(0,1,0)
23.79	3.7408	11.0	(1,0,0)
23.79	3.7405	11.0	(0,1,-1)
23.79	3.7405	11.0	(1,0,-1)
28.24	3.1601	1.8	(0,0,2)
31.18	2.8686	57.9	(0,1,1)
31.18	2.8686	57.9	(1,0,1)
31.18	2.8683	57.8	(0,1,-2)
31.18	2.8683	57.8	(1,0,-2)
32.33	2.7693	69.7	(1,1,-1)
32.33	2.7688	69.7	(1,-1,0)
35.39	2.5366	3.6	(1,1,0)
35.39	2.5363	3.6	(1,1,-2)
35.39	2.5361	3.6	(1,-1,-1)
35.39	2.5361	3.6	(1,-1,1)
42.56	2.1241	12.3	(0,1,2)
42.56	2.1241	12.3	(1,0,2)
42.57	2.1238	12.3	(0,1,-3)
42.57	2.1238	12.3	(1,0,-3)
42.93	2.1067	33.7	(0,0,3)
46.37	1.9580	34.6	(0,2,-1)
46.37	1.9580	34.6	(2,0,-1)
48.68	1.8704	4.3	(0,2,0)

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Energy Properties

Formation Energy/atom

-2.33117

eV/atom

Energy/atom

-6.90476

eV/atom

Energy above Hull

0.0340

eV/atom

Uncorrected Energy

-6.5122

eV/atom

Volume/atom

13.85

Å³

c/a Ratio

1.7619

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7734

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.007980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0962

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.486

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (6)

aaadirpj aaadmmak aaadyhjw aaaerbts aaaezrpl aaafcapu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10254

Reference Citation

The crystal structure and related material properties of Sr2IrO4 were obtained from the Materials Project database (MP-ID: mp-10254, 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_Sr2IrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91601673
_cell_length_b   3.91605552
_cell_length_c   6.89977776
_cell_angle_alpha   106.48143272
_cell_angle_beta   106.48139603
_cell_angle_gamma   89.99104525
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2IrO4
_chemical_formula_sum   'Sr2 Ir1 O4'
_cell_volume   96.92194229
_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  0.64582967  0.64583232  0.29167741  1.0
  Sr  Sr1  1  0.35416801  0.35416861  0.70832242  1.0
  Ir  Ir2  1  0.00001597  -0.00001384  -0.00000078  1.0
  O  O3  1  0.50000197  0.00000862  -0.00000131  1.0
  O  O4  1  -0.00001339  0.50000048  0.00000036  1.0
  O  O5  1  0.83736058  0.83736177  0.67478940  1.0
  O  O6  1  0.16263719  0.16264204  0.32521250  1.0

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