KLa6IrI12
High-Entropy Materials HEAMP-ID: mp-3294728 · Space group: R-3 (#148)
Basic Information
Formula
KLa6IrI12
MP-ID
mp-3294728
Elements
4
Sites
20
Density
4.7478
g/cm³
Volume
905.01
ų
Cell a
10.1783
Å
Cell b
10.1783
Å
Cell c
10.1783
Å
α Angle
105.82
°
β Angle
105.82
°
γ Angle
105.82
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.74 | 9.0796 | 40.7 | (1,0,0) |
| 10.90 | 8.1189 | 16.0 | (1,0,-1) |
| 16.19 | 5.4758 | 2.1 | (1,1,0) |
| 18.28 | 4.8523 | 1.2 | (2,0,-1) |
| 18.28 | 4.8523 | 1.8 | (2,-1,0) |
| 18.93 | 4.6875 | 1.2 | (2,-1,-1) |
| 19.55 | 4.5398 | 2.5 | (2,0,0) |
| 22.43 | 3.9634 | 6.6 | (1,1,1) |
| 22.44 | 3.9624 | 2.6 | (2,1,-1) |
| 24.01 | 3.7059 | 18.2 | (2,1,-2) |
| 25.00 | 3.5617 | 2.7 | (2,1,0) |
| 27.35 | 3.2611 | 100.0 | (3,0,-1) |
| 28.67 | 3.1136 | 1.2 | (3,0,-2) |
| 29.10 | 3.0687 | 1.3 | (2,1,-3) |
| 29.51 | 3.0265 | 2.0 | (2,2,-1) |
| 29.51 | 3.0265 | 4.0 | (2,-1,2) |
| 31.55 | 2.8359 | 5.7 | (3,1,-1) |
| 31.55 | 2.8359 | 2.9 | (1,-1,-3) |
| 31.55 | 2.8355 | 1.2 | (3,1,-2) |
| 31.55 | 2.8355 | 2.3 | (3,-2,1) |
| 34.58 | 2.5936 | 3.2 | (3,1,-3) |
| 35.30 | 2.5423 | 1.0 | (4,-1,-1) |
| 36.36 | 2.4706 | 1.8 | (4,-1,-2) |
| 37.05 | 2.4264 | 4.9 | (3,2,-2) |
Energy Properties
Formation Energy/atom
-1.66243
eV/atom
Energy/atom
-28.23996
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.2400
eV/atom
Volume/atom
45.25
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
2.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002210
μB/ų
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
2.4840
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.822%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7550
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.408
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6977
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294728
Reference Citation
The crystal structure and related material properties of KLa6IrI12 were obtained from the Materials Project database (MP-ID: mp-3294728, 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_KLa6IrI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17828579
_cell_length_b 10.17828537
_cell_length_c 10.17828582
_cell_angle_alpha 105.81644667
_cell_angle_beta 105.81643785
_cell_angle_gamma 105.81642965
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLa6IrI12
_chemical_formula_sum 'K1 La6 Ir1 I12'
_cell_volume 905.00893845
_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
La La1 1 0.09909931 0.30319000 0.01906700 1.0
La La2 1 0.30319000 0.01906800 0.09909831 1.0
La La3 1 0.01906800 0.09909831 0.30319100 1.0
La La4 1 0.98093300 0.90090169 0.69681000 1.0
La La5 1 0.69681000 0.98093300 0.90090169 1.0
La La6 1 0.90090069 0.69681000 0.98093300 1.0
Ir Ir7 1 0.00000000 0.00000000 0.00000000 1.0
I I8 1 0.22451989 0.67465419 0.07626481 1.0
I I9 1 0.44281961 0.35685261 0.12614403 1.0
I I10 1 0.67465519 0.07626481 0.22451989 1.0
I I11 1 0.92373619 0.77548011 0.32534581 1.0
I I12 1 0.12614403 0.44281961 0.35685261 1.0
I I13 1 0.35685261 0.12614403 0.44281961 1.0
I I14 1 0.64314739 0.87385597 0.55718139 1.0
I I15 1 0.87385697 0.55718039 0.64314739 1.0
I I16 1 0.07626481 0.22451989 0.67465519 1.0
I I17 1 0.32534581 0.92373619 0.77548011 1.0
I I18 1 0.55718039 0.64314739 0.87385697 1.0
I I19 1 0.77548011 0.32534581 0.92373519 1.0
