KNd6IrI12

High-Entropy Materials HEA

MP-ID: mp-3294724 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

KNd6IrI12

MP-ID

mp-3294724

Elements

Sites

Density

5.0696

g/cm³

Volume

858.05

Å³

Cell a

10.0040

Cell b

10.0040

Cell c

10.0040

α Angle

105.88

β Angle

105.88

γ Angle

105.88

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
9.92	8.9138	44.2	(1,0,0)
11.08	7.9831	16.2	(1,0,-1)
16.50	5.3720	2.2	(1,1,0)
18.61	4.7690	3.1	(2,0,-1)
19.26	4.6090	1.3	(2,-1,-1)
19.92	4.4569	1.8	(2,0,0)
22.27	3.9916	1.1	(2,0,-2)
22.85	3.8915	2.6	(2,1,-1)
22.88	3.8867	5.7	(1,1,1)
24.43	3.6430	16.3	(2,1,-2)
25.49	3.4945	3.2	(2,1,0)
27.85	3.2039	100.0	(3,0,-1)
29.18	3.0609	1.3	(3,-2,0)
29.61	3.0173	2.5	(3,-1,-2)
30.08	2.9713	2.2	(2,2,-1)
30.08	2.9713	4.5	(0,3,0)
32.12	2.7864	3.2	(3,1,-2)
32.14	2.7846	5.9	(3,1,-1)
32.14	2.7846	3.0	(1,-1,3)
33.30	2.6908	1.1	(3,-2,-2)
35.20	2.5498	4.5	(3,1,-3)
37.01	2.4289	2.8	(4,-1,-2)
37.73	2.3845	1.1	(4,0,-2)
37.74	2.3834	3.5	(3,2,-2)

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Energy Properties

Formation Energy/atom

-1.57750

eV/atom

Energy/atom

-28.05700

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.0570

eV/atom

Volume/atom

42.90

Å³

c/a Ratio

1.0000

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

0.002330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 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

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

2.4581

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.944%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7396

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.535

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294724

Reference Citation

The crystal structure and related material properties of KNd6IrI12 were obtained from the Materials Project database (MP-ID: mp-3294724, 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_KNd6IrI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.00396188
_cell_length_b   10.00396137
_cell_length_c   10.00396097
_cell_angle_alpha   105.87782185
_cell_angle_beta   105.87781733
_cell_angle_gamma   105.87780845
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNd6IrI12
_chemical_formula_sum   'K1 Nd6 Ir1 I12'
_cell_volume   858.04571223
_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
  K  K0  1  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd1  1  0.09692535  0.30288334  0.01976082  1.0
  Nd  Nd2  1  0.30288334  0.01976182  0.09692435  1.0
  Nd  Nd3  1  0.01976182  0.09692435  0.30288434  1.0
  Nd  Nd4  1  0.98023918  0.90307565  0.69711666  1.0
  Nd  Nd5  1  0.69711666  0.98023918  0.90307565  1.0
  Nd  Nd6  1  0.90307465  0.69711666  0.98023918  1.0
  Ir  Ir7  1  0.00000000  0.00000000  0.00000000  1.0
  I  I8  1  0.22732806  0.67673902  0.07748694  1.0
  I  I9  1  0.44182488  0.35661525  0.12272235  1.0
  I  I10  1  0.67674002  0.07748694  0.22732806  1.0
  I  I11  1  0.92251406  0.77267194  0.32326098  1.0
  I  I12  1  0.12272235  0.44182488  0.35661525  1.0
  I  I13  1  0.35661525  0.12272235  0.44182488  1.0
  I  I14  1  0.64338475  0.87727765  0.55817612  1.0
  I  I15  1  0.87727865  0.55817512  0.64338475  1.0
  I  I16  1  0.07748694  0.22732806  0.67674002  1.0
  I  I17  1  0.32326098  0.92251406  0.77267194  1.0
  I  I18  1  0.55817512  0.64338475  0.87727865  1.0
  I  I19  1  0.77267194  0.32326098  0.92251306  1.0

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