Sr4IrO6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-9039 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Sr4IrO6

MP-ID

mp-9039

Elements

Sites

Density

6.4823

g/cm³

Volume

327.22

Å³

Cell a

6.8911

Cell b

6.8911

Cell c

6.8911

α Angle

90.27

β Angle

90.27

γ Angle

90.27

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
18.16	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)

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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

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9913

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.006090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

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

HEA

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

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaadnkin aaadteiy aaaetnsg aaaevusf aaafwwcf

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

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