Li6IrN4
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1029726 · Space group: P4_2/nmc (#137)
Basic Information
Formula
Li6IrN4
MP-ID
mp-1029726
Elements
3
Sites
22
Density
4.3383
g/cm³
Volume
221.92
ų
Cell a
6.7454
Å
Cell b
6.7454
Å
Cell c
4.8773
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/nmc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
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 |
|---|---|---|---|
| 18.60 | 4.7697 | 64.0 | (1,1,0) |
| 22.50 | 3.9524 | 100.0 | (1,0,1) |
| 26.43 | 3.3727 | 28.6 | (2,0,0) |
| 32.27 | 2.7740 | 2.8 | (2,0,1) |
| 34.97 | 2.5656 | 56.3 | (2,1,1) |
| 36.86 | 2.4387 | 5.8 | (0,0,2) |
| 37.72 | 2.3849 | 9.2 | (2,2,0) |
| 41.59 | 2.1713 | 18.6 | (1,1,2) |
| 42.37 | 2.1331 | 15.7 | (3,1,0) |
| 44.36 | 2.0419 | 20.0 | (3,0,1) |
| 45.92 | 1.9762 | 12.1 | (2,0,2) |
| 52.38 | 1.7467 | 15.5 | (3,2,1) |
| 53.76 | 1.7051 | 14.3 | (2,2,2) |
| 54.41 | 1.6863 | 7.9 | (4,0,0) |
| 57.39 | 1.6056 | 13.9 | (3,1,2) |
| 58.01 | 1.5899 | 3.6 | (3,3,0) |
| 58.39 | 1.5805 | 5.4 | (1,0,3) |
| 59.61 | 1.5511 | 14.1 | (4,1,1) |
| 61.48 | 1.5083 | 6.0 | (4,2,0) |
| 65.19 | 1.4312 | 12.9 | (2,1,3) |
| 67.53 | 1.3870 | 4.1 | (4,0,2) |
| 70.74 | 1.3319 | 4.2 | (3,3,2) |
| 71.29 | 1.3229 | 3.7 | (5,1,0) |
| 71.63 | 1.3175 | 3.7 | (3,0,3) |
Energy Properties
Formation Energy/atom
-0.36623
eV/atom
Energy/atom
-9.74755
eV/atom
Energy above Hull
0.0048
eV/atom
Uncorrected Energy
-5.1505
eV/atom
Volume/atom
10.09
ų
c/a Ratio
0.7231
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.4522
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.006540
μB/ų
Elastic Properties
KVRH
83.440
GPa
GVRH
58.897
GPa
Young's Modulus E
143.036
GPa
Poisson Ratio ν
0.214
Pugh Ratio K/G
1.417
Vickers Hardness Est.
11.439
GPa
Ductility
Ductile
Anisotropy
0.054
Lame λ
44.175
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.545
Element Family
Alkali-AlkEarth
Solute Fraction
0.455
Interstitial Fraction
0.364
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9165
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6195
J/mol·K
Ω Parameter
0.0304
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.554%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9689
smaller = more stable mixing
VEC
3.182
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-130.079
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.563
Family
Interstitial Alloy
Matrix Element
Li · 0.545
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0540
Homogeneous Poisson ν
0.2140
Debye Temperature
561.2
K
Sound Velocity
4,074.0
m/s
Homogeneity
0.2140
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1029726
Reference Citation
The crystal structure and related material properties of Li6IrN4 were obtained from the Materials Project database (MP-ID: mp-1029726, 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_Li6IrN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74537100
_cell_length_b 6.74537100
_cell_length_c 4.87732400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6IrN4
_chemical_formula_sum 'Li12 Ir2 N8'
_cell_volume 221.91838797
_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
Li Li0 1 0.00000000 0.50000000 0.60095900 1.0
Li Li1 1 0.50000000 0.00000000 0.89904100 1.0
Li Li2 1 0.50000000 0.00000000 0.39904100 1.0
Li Li3 1 0.00000000 0.50000000 0.10095900 1.0
Li Li4 1 0.21241400 0.21241400 0.50000000 1.0
Li Li5 1 0.78758600 0.78758600 0.50000000 1.0
Li Li6 1 0.71241400 0.71241400 0.00000000 1.0
Li Li7 1 0.28758600 0.28758600 0.00000000 1.0
Li Li8 1 0.78758600 0.21241400 0.50000000 1.0
Li Li9 1 0.21241400 0.78758600 0.50000000 1.0
Li Li10 1 0.28758600 0.71241400 0.00000000 1.0
Li Li11 1 0.71241400 0.28758600 0.00000000 1.0
Ir Ir12 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.00000000 1.0
N N14 1 0.24812200 0.50000000 0.31781900 1.0
N N15 1 0.75187800 0.50000000 0.31781900 1.0
N N16 1 0.74812200 0.00000000 0.18218100 1.0
N N17 1 0.25187800 0.00000000 0.18218100 1.0
N N18 1 0.50000000 0.24812200 0.68218100 1.0
N N19 1 0.50000000 0.75187800 0.68218100 1.0
N N20 1 0.00000000 0.74812200 0.81781900 1.0
N N21 1 0.00000000 0.25187800 0.81781900 1.0
