Sm2MgIrO6

High-Entropy Materials HEA

MP-ID: mp-980108 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Sm2MgIrO6

MP-ID

mp-980108

Elements

Sites

Density

8.3501

g/cm³

Volume

243.90

Å³

Cell a

5.7602

Cell b

5.4280

Cell c

9.4854

α Angle

55.33

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
19.15	4.6338	46.9	(1,0,1)
19.89	4.4640	31.7	(0,1,0)
19.97	4.4470	12.1	(0,1,2)
22.51	3.9504	1.6	(1,1,1)
22.80	3.9004	2.5	(0,0,2)
25.24	3.5285	13.3	(1,1,0)
25.30	3.5201	13.3	(1,1,2)
31.05	2.8801	40.1	(2,0,0)
32.20	2.7796	100.0	(1,1,-1)
32.30	2.7714	99.1	(1,1,3)
33.00	2.7140	48.8	(0,2,2)
33.16	2.7018	17.8	(2,0,1)
37.15	2.4201	7.5	(2,1,0)
37.19	2.4174	9.8	(2,1,2)
37.97	2.3700	7.8	(1,0,3)
38.32	2.3488	6.3	(0,1,-2)
38.40	2.3444	1.2	(1,2,1)
38.45	2.3414	2.7	(0,1,4)
38.48	2.3394	21.4	(1,2,3)
40.41	2.2320	1.9	(0,2,0)
40.57	2.2235	1.8	(0,2,4)
41.52	2.1749	5.3	(1,1,-2)
41.64	2.1690	5.2	(1,1,4)
45.95	1.9752	36.7	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.91132

eV/atom

Energy/atom

-7.87071

eV/atom

Energy above Hull

0.0056

eV/atom

Uncorrected Energy

-7.4585

eV/atom

Volume/atom

12.20

Å³

c/a Ratio

1.6467

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

3.1790

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.377%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0062

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.903

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacfnvj aaadrecr aaaeftms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980108

Reference Citation

The crystal structure and related material properties of Sm2MgIrO6 were obtained from the Materials Project database (MP-ID: mp-980108, 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_Sm2MgIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76019400
_cell_length_b   5.42801400
_cell_length_c   9.48535488
_cell_angle_alpha   55.32603660
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2MgIrO6
_chemical_formula_sum   'Sm4 Mg2 Ir2 O12'
_cell_volume   243.90244573
_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
  Sm  Sm0  1  0.93190900  0.73117100  0.74909800  1.0
  Sm  Sm1  1  0.43190900  0.26882900  0.75090200  1.0
  Sm  Sm2  1  0.56809100  0.73117100  0.24909800  1.0
  Sm  Sm3  1  0.06809100  0.26882900  0.25090200  1.0
  Mg  Mg4  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir6  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.19833100  0.75072000  0.55443900  1.0
  O  O9  1  0.70083400  0.63415300  0.55485500  1.0
  O  O10  1  0.03406900  0.14628400  0.74782700  1.0
  O  O11  1  0.53406900  0.85371600  0.75217300  1.0
  O  O12  1  0.20083400  0.36584700  0.94514500  1.0
  O  O13  1  0.69833100  0.24928000  0.94556100  1.0
  O  O14  1  0.30166900  0.75072000  0.05443900  1.0
  O  O15  1  0.79916600  0.63415300  0.05485500  1.0
  O  O16  1  0.46593100  0.14628400  0.24782700  1.0
  O  O17  1  0.96593100  0.85371600  0.25217300  1.0
  O  O18  1  0.29916600  0.36584700  0.44514500  1.0
  O  O19  1  0.80166900  0.24928000  0.44556100  1.0

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