Li2InIr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31443 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li2InIr

MP-ID

mp-31443

Elements

Sites

Density

8.6608

g/cm³

Volume

61.53

Å³

Cell a

4.4313

Cell b

4.4313

Cell c

4.4313

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
24.60	3.6182	100.0	(1,0,0)
28.49	3.1334	3.8	(1,0,1)
28.49	3.1334	1.9	(1,1,0)
40.72	2.2157	28.9	(1,0,-1)
40.72	2.2157	57.8	(0,1,-1)
48.16	1.8895	24.9	(1,-1,1)
48.16	1.8895	24.9	(2,2,1)
50.45	1.8091	1.3	(2,0,0)
58.95	1.5667	9.7	(2,0,2)
58.95	1.5667	4.9	(2,2,0)
64.85	1.4377	5.1	(2,0,-1)
64.85	1.4377	11.9	(1,0,-2)
64.85	1.4377	3.4	(3,2,2)
66.75	1.4013	1.2	(3,1,2)
74.12	1.2792	2.5	(2,-1,-1)
74.12	1.2792	12.3	(1,-2,1)
74.12	1.2792	12.3	(1,1,-2)
74.12	1.2792	2.5	(3,3,2)
79.47	1.2061	2.9	(2,-1,2)
79.47	1.2061	7.7	(3,0,0)
79.47	1.2061	3.9	(2,2,-1)
88.20	1.1078	1.6	(2,-2,0)
88.20	1.1078	1.6	(2,0,-2)
88.20	1.1078	3.2	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.34550

eV/atom

Energy/atom

-20.27334

eV/atom

Energy above Hull

0.0096

eV/atom

Uncorrected Energy

-20.2733

eV/atom

Volume/atom

15.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

82.523

GPa

G_VRH

28.256

GPa

Young's Modulus E

76.084

GPa

Poisson Ratio ν

0.346

Pugh Ratio K/G

2.921

Vickers Hardness Est.

1.030

GPa

Ductility

Brittle

Anisotropy

3.485

Lame λ

63.686

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1745

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5264

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.487

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.502

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.4850

Homogeneous Poisson ν

0.3460

Debye Temperature

242.9

Sound Velocity

2,029.8

m/s

Homogeneity

0.3460

Related Tasks

Related computation task IDs (5)

aaadmuip aaadrnel aaaehknf aaaeuouc aaafjgos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31443

Reference Citation

The crystal structure and related material properties of Li2InIr were obtained from the Materials Project database (MP-ID: mp-31443, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li2InIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43131762
_cell_length_b   4.43131746
_cell_length_c   4.43131791
_cell_angle_alpha   60.00000416
_cell_angle_beta   60.00000538
_cell_angle_gamma   60.00001543
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2InIr
_chemical_formula_sum   'Li2 In1 Ir1'
_cell_volume   61.52954958
_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
  Li  Li0  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.25000000  0.25000000  0.25000000  1.0
  In  In2  1  0.75000000  0.75000000  0.75000000  1.0
  Ir  Ir3  1  -0.00000000  -0.00000000  -0.00000000  1.0

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