LiIn2Ru

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-672340 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiIn2Ru

MP-ID

mp-672340

Elements

Sites

Density

8.0547

g/cm³

Volume

69.61

Å³

Cell a

4.6174

Cell b

4.6174

Cell c

4.6174

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 12)

2θ	d (Å)	I	hkl
23.60	3.7701	20.9	(1,1,1)
27.32	3.2650	17.4	(1,1,0)
39.01	2.3087	100.0	(2,1,1)
46.10	1.9689	10.1	(2,2,1)
48.28	1.8850	4.8	(2,2,2)
56.36	1.6325	16.6	(2,2,0)
61.94	1.4981	4.1	(3,1,1)
63.74	1.4601	6.0	(3,2,1)
70.67	1.3329	33.1	(3,3,2)
75.68	1.2567	3.0	(3,3,3)
83.80	1.1543	10.5	(4,2,2)
88.61	1.1038	3.1	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.23093

eV/atom

Energy/atom

-18.47304

eV/atom

Energy above Hull

0.0379

eV/atom

Uncorrected Energy

-4.3189

eV/atom

Volume/atom

17.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

95.132

GPa

G_VRH

41.998

GPa

Young's Modulus E

109.832

GPa

Poisson Ratio ν

0.308

Pugh Ratio K/G

2.265

Vickers Hardness Est.

3.842

GPa

Ductility

Brittle

Anisotropy

2.197

Lame λ

67.133

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.500

Element Family

PostTransition-Noble

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

0.3900

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.763%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4417

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.721

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.483

Family

In-rich Multi-Component

Matrix Element

In · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.1970

Homogeneous Poisson ν

0.3080

Debye Temperature

293.2

Sound Velocity

2,553.0

m/s

Homogeneity

0.3080

Related Tasks

Related computation task IDs (3)

aaacbtem aaadsqjg aaafalsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672340

Reference Citation

The crystal structure and related material properties of LiIn2Ru were obtained from the Materials Project database (MP-ID: mp-672340, 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_LiIn2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61735354
_cell_length_b   4.61735354
_cell_length_c   4.61735354
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIn2Ru
_chemical_formula_sum   'Li1 In2 Ru1'
_cell_volume   69.60883875
_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  0.00000000  0.00000000  0.00000000  1.0
  In  In1  1  0.75000000  0.75000000  0.75000000  1.0
  In  In2  1  0.25000000  0.25000000  0.25000000  1.0
  Ru  Ru3  1  0.50000000  0.50000000  0.50000000  1.0

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