Basic Information
Formula
MgIrO3
MP-ID
mp-1016826
Elements
3
Sites
5
Density
7.2844
g/cm³
Volume
60.30
ų
Cell a
3.9214
Å
Cell b
3.9214
Å
Cell c
3.9214
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.68 | 3.9214 | 100.0 | (1,0,0) |
| 32.29 | 2.7728 | 99.2 | (1,1,0) |
| 39.82 | 2.2640 | 12.8 | (1,1,1) |
| 46.31 | 1.9607 | 31.8 | (2,0,0) |
| 52.16 | 1.7537 | 42.5 | (2,1,0) |
| 57.57 | 1.6009 | 40.1 | (2,1,1) |
| 67.57 | 1.3864 | 19.4 | (2,2,0) |
| 72.28 | 1.3071 | 19.9 | (2,2,1) |
| 76.88 | 1.2401 | 17.5 | (3,1,0) |
| 81.39 | 1.1823 | 6.6 | (3,1,1) |
| 85.85 | 1.1320 | 6.7 | (2,2,2) |
Energy Properties
Formation Energy/atom
-1.18803
eV/atom
Energy/atom
-6.25059
eV/atom
Energy above Hull
0.7838
eV/atom
Uncorrected Energy
-5.8384
eV/atom
Volume/atom
12.06
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0066
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.016690
μB/ų
Elastic Properties
KVRH
172.480
GPa
GVRH
16.076
GPa
Young's Modulus E
46.775
GPa
Poisson Ratio ν
0.455
Pugh Ratio K/G
10.729
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.652
Lame λ
161.763
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
0.7945
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.981%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8721
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.610
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-1016826
Reference Citation
The crystal structure and related material properties of MgIrO3 were obtained from the Materials Project database (MP-ID: mp-1016826, 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_MgIrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92136800
_cell_length_b 3.92136800
_cell_length_c 3.92136800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIrO3
_chemical_formula_sum 'Mg1 Ir1 O3'
_cell_volume 60.29937372
_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
Mg Mg0 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
