Basic Information
Formula
SrIrO3
MP-ID
mp-1016848
Elements
3
Sites
5
Density
8.5185
g/cm³
Volume
63.91
ų
Cell a
3.9981
Å
Cell b
3.9981
Å
Cell c
3.9981
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.24 | 3.9981 | 24.6 | (1,0,0) |
| 31.65 | 2.8271 | 100.0 | (1,1,0) |
| 39.02 | 2.3083 | 1.5 | (1,1,1) |
| 45.37 | 1.9990 | 28.6 | (2,0,0) |
| 51.08 | 1.7880 | 10.6 | (2,1,0) |
| 56.37 | 1.6322 | 40.3 | (2,1,1) |
| 66.10 | 1.4135 | 17.8 | (2,2,0) |
| 70.69 | 1.3327 | 4.9 | (2,2,1) |
| 75.14 | 1.2643 | 17.6 | (3,1,0) |
| 79.51 | 1.2055 | 1.0 | (3,1,1) |
| 83.82 | 1.1541 | 6.1 | (2,2,2) |
| 88.09 | 1.1089 | 2.3 | (3,2,0) |
Energy Properties
Formation Energy/atom
-1.89213
eV/atom
Energy/atom
-6.96708
eV/atom
Energy above Hull
0.1418
eV/atom
Uncorrected Energy
-6.5549
eV/atom
Volume/atom
12.78
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0957
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001500
μB/ų
Elastic Properties
KVRH
169.881
GPa
GVRH
38.702
GPa
Young's Modulus E
107.911
GPa
Poisson Ratio ν
0.394
Pugh Ratio K/G
4.389
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.576
Lame λ
144.080
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.891%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9955
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016848
Reference Citation
The crystal structure and related material properties of SrIrO3 were obtained from the Materials Project database (MP-ID: mp-1016848, 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_SrIrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99804800
_cell_length_b 3.99804800
_cell_length_c 3.99804800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIrO3
_chemical_formula_sum 'Sr1 Ir1 O3'
_cell_volume 63.90634972
_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 0.00000000 0.00000000 0.00000000 1.0
Ir Ir1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
