Sr3MgIrO6

High-Entropy Materials HEA

MP-ID: mp-9454 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Sr3MgIrO6

MP-ID

mp-9454

Elements

Sites

Density

6.3895

g/cm³

Volume

299.07

Å³

Cell a

6.6933

Cell b

6.6933

Cell c

6.6933

α Angle

92.38

β Angle

92.38

γ Angle

92.38

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
18.37	4.8303	17.6	(1,0,-1)
18.37	4.8303	8.8	(1,-1,0)
19.19	4.6251	79.6	(1,1,0)
26.68	3.3406	11.0	(2,0,0)
29.37	3.0412	1.9	(2,0,-1)
30.43	2.9374	26.5	(2,1,0)
30.43	2.9374	26.5	(1,2,0)
32.10	2.7888	100.0	(2,-1,-1)
32.59	2.7475	19.3	(2,1,-1)
32.59	2.7475	3.9	(1,-2,-1)
34.04	2.6341	7.1	(2,1,1)
38.95	2.3126	8.7	(2,0,2)
38.95	2.3126	8.7	(2,2,0)
38.95	2.3126	8.7	(0,2,2)
39.68	2.2713	7.9	(2,1,-2)
39.68	2.2713	4.0	(2,-1,-2)
42.21	2.1408	5.7	(0,1,-3)
42.21	2.1408	28.5	(3,0,-1)
43.38	2.0858	26.3	(3,1,0)
43.38	2.0858	5.3	(0,3,1)
44.81	2.0225	15.4	(3,1,-1)
44.81	2.0225	10.2	(1,3,-1)
44.81	2.0225	5.1	(1,-3,-1)
46.39	1.9572	6.9	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.63866

eV/atom

Energy/atom

-6.75084

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0191

eV/atom

Volume/atom

13.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9971

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1210

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3196

J/mol·K

Ω Parameter

3.8477

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.299%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1278

smaller = more stable mixing

VEC

3.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.572

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8086

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadqdgb aaadrfxs aaaepncq aaafazdo aaagjczo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9454

Reference Citation

The crystal structure and related material properties of Sr3MgIrO6 were obtained from the Materials Project database (MP-ID: mp-9454, 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_Sr3MgIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69332711
_cell_length_b   6.69332605
_cell_length_c   6.69332715
_cell_angle_alpha   92.38207594
_cell_angle_beta   92.38205499
_cell_angle_gamma   92.38204907
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3MgIrO6
_chemical_formula_sum   'Sr6 Mg2 Ir2 O12'
_cell_volume   299.06560377
_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  0.61502289  0.24999909  0.88497886  1.0
  Sr  Sr1  1  0.88497876  0.61502267  0.24999892  1.0
  Sr  Sr2  1  0.75000111  0.11502138  0.38497730  1.0
  Sr  Sr3  1  0.38497711  0.75000091  0.11502114  1.0
  Sr  Sr4  1  0.11502124  0.38497733  0.75000108  1.0
  Sr  Sr5  1  0.24999889  0.88497862  0.61502270  1.0
  Mg  Mg6  1  0.25000020  0.25000062  0.25000072  1.0
  Mg  Mg7  1  0.74999980  0.74999938  0.74999928  1.0
  Ir  Ir8  1  -0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir9  1  0.50000000  0.50000000  0.50000000  1.0
  O  O10  1  0.59592152  0.78758267  0.46396777  1.0
  O  O11  1  0.46396770  0.59592139  0.78758258  1.0
  O  O12  1  0.78758273  0.46396773  0.59592158  1.0
  O  O13  1  0.90407951  0.03603250  0.71241435  1.0
  O  O14  1  0.71241443  0.90407935  0.03603271  1.0
  O  O15  1  0.03603271  0.71241431  0.90407896  1.0
  O  O16  1  0.40407848  0.21241733  0.53603223  1.0
  O  O17  1  0.53603230  0.40407861  0.21241742  1.0
  O  O18  1  0.21241727  0.53603227  0.40407842  1.0
  O  O19  1  0.09592049  0.96396750  0.28758565  1.0
  O  O20  1  0.96396729  0.28758569  0.09592104  1.0
  O  O21  1  0.28758557  0.09592065  0.96396729  1.0

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