MgIrCl6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202524 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

MgIrCl6

MP-ID

mp-3202524

Elements

Sites

Density

3.7040

g/cm³

Volume

192.43

Å³

Cell a

6.1761

Cell b

6.1761

Cell c

6.1731

α Angle

80.62

β Angle

80.62

γ Angle

120.15

Space Group

Point Group

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
15.19	5.8344	100.0	(0,0,1)
16.56	5.3528	54.2	(1,-1,0)
17.33	5.1158	95.6	(1,0,0)
19.52	4.5475	67.5	(1,0,1)
22.54	3.9443	43.7	(1,-1,1)
26.26	3.3939	26.7	(1,0,-1)
29.35	3.0427	28.9	(2,-1,0)
29.47	3.0309	15.6	(1,1,1)
30.61	2.9203	16.0	(1,0,2)
33.48	2.6764	5.0	(2,-2,0)
33.99	2.6375	10.1	(2,0,1)
35.03	2.5615	11.0	(1,-1,2)
35.08	2.5579	10.7	(2,0,0)
35.53	2.5268	74.7	(2,-1,-1)
35.75	2.5116	36.8	(1,1,2)
36.95	2.4327	11.7	(2,-2,1)
38.81	2.3201	4.7	(1,1,-1)
38.95	2.3121	10.3	(2,-1,2)
39.64	2.2738	11.4	(2,0,2)
39.72	2.2693	8.1	(1,0,-2)
42.47	2.1287	10.5	(2,0,-1)
44.86	2.0207	5.9	(1,0,3)
44.94	2.0171	3.1	(2,1,1)
44.94	2.0171	3.1	(1,2,1)

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Energy Properties

Formation Energy/atom

-1.09990

eV/atom

Energy/atom

-12.78031

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7803

eV/atom

Volume/atom

24.05

Å³

c/a Ratio

0.9995

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.2065

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.315%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6478

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.973

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.664

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.750

Related Tasks

Related computation task IDs (1)

aaahafma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202524

Reference Citation

The crystal structure and related material properties of MgIrCl6 were obtained from the Materials Project database (MP-ID: mp-3202524, 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_MgIrCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17610898
_cell_length_b   6.17610848
_cell_length_c   6.17312940
_cell_angle_alpha   80.61997347
_cell_angle_beta   80.61997526
_cell_angle_gamma   120.15257784
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIrCl6
_chemical_formula_sum   'Mg1 Ir1 Cl6'
_cell_volume   192.43494962
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.16634323  0.83365677  0.00000000  1.0
  Ir  Ir1  1  0.83354311  0.16645689  1.00000000  1.0
  Cl  Cl2  1  0.44479233  0.08292197  0.23127751  1.0
  Cl  Cl3  1  0.91707803  0.55520767  0.76872249  1.0
  Cl  Cl4  1  0.21241073  0.23258041  0.76812346  1.0
  Cl  Cl5  1  0.76741959  0.78758927  0.23187654  1.0
  Cl  Cl6  1  0.06371832  0.40530534  0.22940093  1.0
  Cl  Cl7  1  0.59469466  0.93628168  0.77059907  1.0

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