Ag2IrCl6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201117 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Ag2IrCl6

MP-ID

mp-3201117

Elements

Sites

Density

4.7402

g/cm³

Volume

217.43

Å³

Cell a

6.8753

Cell b

6.8753

Cell c

6.8753

α Angle

57.66

β Angle

57.66

γ Angle

57.66

Space Group

R-3

Point Group

-3

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
15.52	5.7111	100.0	(1,1,1)
16.28	5.4444	17.0	(1,0,0)
18.60	4.7697	3.0	(1,1,0)
18.60	4.7697	6.1	(1,0,1)
25.95	3.4333	2.0	(2,1,1)
26.89	3.3152	41.6	(1,0,-1)
31.20	2.8671	37.8	(2,1,0)
31.20	2.8671	75.6	(2,0,1)
31.33	2.8555	3.8	(2,2,2)
37.72	2.3848	2.1	(2,2,0)
41.01	2.2007	1.5	(3,1,1)
41.75	2.1636	67.3	(3,2,1)
42.99	2.1038	1.9	(2,1,-1)
46.93	1.9360	2.8	(3,0,1)
47.50	1.9140	29.3	(2,-1,-1)
47.78	1.9037	3.7	(3,3,3)
48.90	1.8626	1.1	(3,1,3)
49.73	1.8335	1.9	(3,2,0)
50.28	1.8148	23.2	(2,2,-1)
50.28	1.8148	4.7	(2,-1,2)
55.43	1.6576	6.3	(2,0,-2)
55.68	1.6509	6.4	(4,3,2)
55.68	1.6509	17.4	(4,2,3)
57.93	1.5919	4.4	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.57284

eV/atom

Energy/atom

-15.23792

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2379

eV/atom

Volume/atom

24.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

50.1537

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.232%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5424

smaller = more stable mixing

VEC

6.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.098

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.667

Related Tasks

Related computation task IDs (1)

aaahadjx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201117

Reference Citation

The crystal structure and related material properties of Ag2IrCl6 were obtained from the Materials Project database (MP-ID: mp-3201117, 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_Ag2IrCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87529281
_cell_length_b   6.87529262
_cell_length_c   6.87529232
_cell_angle_alpha   57.65611130
_cell_angle_beta   57.65611339
_cell_angle_gamma   57.65610819
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag2IrCl6
_chemical_formula_sum   'Ag2 Ir1 Cl6'
_cell_volume   217.42622130
_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
  Ag  Ag0  1  0.83175030  0.83175030  0.83175030  1.0
  Ag  Ag1  1  0.16824970  0.16824970  0.16824970  1.0
  Ir  Ir2  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl3  1  0.41820944  0.13432115  0.71331298  1.0
  Cl  Cl4  1  0.13432115  0.71331298  0.41820944  1.0
  Cl  Cl5  1  0.71331298  0.41820944  0.13432115  1.0
  Cl  Cl6  1  0.28668702  0.58179056  0.86567885  1.0
  Cl  Cl7  1  0.86567885  0.28668702  0.58179056  1.0
  Cl  Cl8  1  0.58179056  0.86567885  0.28668702  1.0

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