La2MgIrO6

High-Entropy Materials HEA

MP-ID: mp-6732 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

La2MgIrO6

MP-ID

mp-6732

Elements

Sites

Density

7.6910

g/cm³

Volume

254.91

Å³

Cell a

5.7175

Cell b

5.5984

Cell c

9.7287

α Angle

54.94

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
19.11	4.6445	47.7	(1,0,1)
19.37	4.5827	17.1	(0,1,0)
19.39	4.5772	28.4	(0,1,2)
24.90	3.5759	6.2	(1,1,0)
24.92	3.5732	6.2	(1,1,2)
31.29	2.8588	45.0	(2,0,0)
31.69	2.8233	99.9	(1,1,-1)
31.72	2.8207	100.0	(1,1,3)
31.97	2.7992	49.2	(0,2,2)
33.30	2.6907	8.5	(2,0,1)
37.06	2.4255	10.7	(2,1,0)
37.08	2.4247	7.0	(2,1,2)
37.35	2.4077	8.3	(1,0,3)
37.48	2.3998	2.4	(0,1,-2)
37.50	2.3982	17.4	(1,2,1)
37.52	2.3974	7.5	(0,1,4)
37.53	2.3967	3.0	(1,2,3)
38.78	2.3223	2.2	(2,0,2)
39.32	2.2914	1.9	(0,2,0)
39.37	2.2886	1.9	(0,2,4)
40.78	2.2128	2.5	(1,1,-2)
40.81	2.2109	2.5	(1,1,4)
45.34	2.0001	46.7	(2,2,2)
45.56	1.9909	27.6	(0,0,4)

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Energy Properties

Formation Energy/atom

-2.93990

eV/atom

Energy/atom

-7.94277

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.5306

eV/atom

Volume/atom

12.75

Å³

c/a Ratio

1.7016

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007850

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

0.9030

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.363%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0269

smaller = more stable mixing

VEC

4.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.393

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacapow aaadqxwz aaadxcqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6732

Reference Citation

The crystal structure and related material properties of La2MgIrO6 were obtained from the Materials Project database (MP-ID: mp-6732, 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_La2MgIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71753800
_cell_length_b   5.59841100
_cell_length_c   9.72872952
_cell_angle_alpha   54.94272960
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MgIrO6
_chemical_formula_sum   'La4 Mg2 Ir2 O12'
_cell_volume   254.91195397
_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
  La  La0  1  0.54856200  0.73826300  0.75078200  1.0
  La  La1  1  0.04856200  0.26173700  0.74921800  1.0
  La  La2  1  0.95143800  0.73826300  0.25078200  1.0
  La  La3  1  0.45143800  0.26173700  0.24921800  1.0
  Mg  Mg4  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir6  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir7  1  0.00000000  0.00000000  0.50000000  1.0
  O  O8  1  0.52292200  0.83910000  0.24810400  1.0
  O  O9  1  0.02292200  0.16090000  0.25189600  1.0
  O  O10  1  0.47707800  0.16090000  0.75189600  1.0
  O  O11  1  0.97707800  0.83910000  0.74810400  1.0
  O  O12  1  0.79426300  0.66120800  0.54701900  1.0
  O  O13  1  0.29426300  0.33879200  0.95298100  1.0
  O  O14  1  0.20573700  0.33879200  0.45298100  1.0
  O  O15  1  0.70573700  0.66120800  0.04701900  1.0
  O  O16  1  0.21099500  0.75070700  0.04718200  1.0
  O  O17  1  0.71099500  0.24929300  0.45281800  1.0
  O  O18  1  0.78900500  0.24929300  0.95281800  1.0
  O  O19  1  0.28900500  0.75070700  0.54718200  1.0

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