Basic Information
Formula
Sr4IrO6
MP-ID
mp-9039
Elements
3
Sites
22
Density
6.4823
g/cm³
Volume
327.22
ų
Cell a
6.8911
Å
Cell b
6.8911
Å
Cell c
6.8911
Å
α Angle
90.27
°
β Angle
90.27
°
γ Angle
90.27
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.16 | 4.8840 | 45.2 | (1,0,-1) |
| 18.25 | 4.8613 | 37.4 | (1,1,0) |
| 25.86 | 3.4455 | 1.6 | (2,0,0) |
| 28.92 | 3.0875 | 1.9 | (2,0,-1) |
| 29.03 | 3.0760 | 41.0 | (2,1,0) |
| 31.73 | 2.8198 | 100.0 | (2,-1,-1) |
| 31.78 | 2.8154 | 4.3 | (2,1,-1) |
| 31.94 | 2.8023 | 11.3 | (2,1,1) |
| 31.94 | 2.8023 | 5.6 | (1,1,2) |
| 36.81 | 2.4420 | 4.8 | (2,0,-2) |
| 36.98 | 2.4306 | 33.8 | (2,2,0) |
| 39.14 | 2.3017 | 9.2 | (2,1,-2) |
| 41.38 | 2.1822 | 15.0 | (3,0,-1) |
| 41.50 | 2.1761 | 42.9 | (3,1,0) |
| 43.54 | 2.0786 | 8.7 | (3,1,-1) |
| 43.54 | 2.0786 | 17.4 | (3,-1,1) |
| 45.53 | 1.9923 | 4.2 | (2,2,-2) |
| 45.83 | 1.9800 | 3.0 | (2,2,2) |
| 47.69 | 1.9071 | 1.0 | (3,0,2) |
| 49.37 | 1.8460 | 9.7 | (3,-1,-2) |
| 49.51 | 1.8411 | 7.8 | (3,2,-1) |
| 49.51 | 1.8411 | 3.9 | (2,-1,3) |
| 49.69 | 1.8350 | 4.1 | (3,2,1) |
| 49.69 | 1.8350 | 8.2 | (3,1,2) |
Energy Properties
Formation Energy/atom
-2.64213
eV/atom
Energy/atom
-6.75994
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.0145
eV/atom
Volume/atom
14.87
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
1.9913
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9165
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6195
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.718%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1652
smaller = more stable mixing
VEC
3.727
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9039
Reference Citation
The crystal structure and related material properties of Sr4IrO6 were obtained from the Materials Project database (MP-ID: mp-9039, 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_Sr4IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89105451
_cell_length_b 6.89105451
_cell_length_c 6.89105365
_cell_angle_alpha 90.26585367
_cell_angle_beta 90.26585367
_cell_angle_gamma 90.26584963
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4IrO6
_chemical_formula_sum 'Sr8 Ir2 O12'
_cell_volume 327.22232974
_cell_formula_units_Z 2
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 0.75000000 0.75000000 0.75000000 1.0
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.25000000 0.61581893 0.88418107 1.0
Sr Sr3 1 0.88418107 0.25000000 0.61581893 1.0
Sr Sr4 1 0.61581893 0.88418107 0.25000000 1.0
Sr Sr5 1 0.75000000 0.38418107 0.11581893 1.0
Sr Sr6 1 0.11581893 0.75000000 0.38418107 1.0
Sr Sr7 1 0.38418107 0.11581893 0.75000000 1.0
Ir Ir8 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.00000000 1.0
O O10 1 0.07237857 0.28471801 0.94120362 1.0
O O11 1 0.94120362 0.07237857 0.28471801 1.0
O O12 1 0.28471801 0.94120362 0.07237857 1.0
O O13 1 0.42762143 0.55879638 0.21528199 1.0
O O14 1 0.21528199 0.42762143 0.55879638 1.0
O O15 1 0.55879638 0.21528199 0.42762143 1.0
O O16 1 0.92762143 0.71528199 0.05879638 1.0
O O17 1 0.05879638 0.92762143 0.71528199 1.0
O O18 1 0.71528199 0.05879638 0.92762143 1.0
O O19 1 0.57237857 0.44120362 0.78471801 1.0
O O20 1 0.44120362 0.78471801 0.57237857 1.0
O O21 1 0.78471801 0.57237857 0.44120362 1.0
