Li2ZnSi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1185209 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Li2ZnSi

MP-ID

mp-1185209

Elements

Sites

Density

2.8549

g/cm³

Volume

249.82

Å³

Cell a

4.1854

Cell b

4.1854

Cell c

16.4671

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
21.59	4.1168	100.0	(0,0,0,4)
24.56	3.6247	62.1	(1,0,-1,0)
26.87	3.3175	16.7	(1,0,-1,2)
32.92	2.7205	79.1	(1,0,-1,4)
41.26	2.1881	13.1	(1,0,-1,6)
43.23	2.0927	20.7	(1,1,-2,0)
43.23	2.0927	41.4	(2,-1,-1,0)
43.99	2.0584	14.5	(0,0,0,8)
48.82	1.8655	21.1	(1,1,-2,4)
48.82	1.8655	42.2	(2,-1,-1,4)
50.35	1.8124	2.9	(2,0,-2,0)
50.35	1.8124	5.9	(2,-2,0,0)
51.02	1.7899	22.2	(1,0,-1,8)
51.64	1.7700	2.4	(2,0,-2,2)
55.39	1.6587	17.1	(2,0,-2,4)
61.29	1.5124	4.0	(2,0,-2,6)
61.89	1.4993	1.4	(1,0,-1,10)
63.38	1.4675	9.3	(1,1,-2,8)
63.38	1.4675	18.6	(2,-1,-1,8)
68.36	1.3723	5.0	(0,0,0,12)
68.49	1.3700	2.1	(2,1,-3,0)
68.49	1.3700	4.3	(3,-1,-2,0)
69.05	1.3602	2.8	(2,0,-2,8)
69.05	1.3602	5.5	(2,-2,0,8)

Get direct link

Energy Properties

Formation Energy/atom

-0.26732

eV/atom

Energy/atom

-2.89304

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-2.9108

eV/atom

Volume/atom

15.61

Å³

c/a Ratio

3.9344

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

52.049

GPa

G_VRH

42.979

GPa

Young's Modulus E

101.107

GPa

Poisson Ratio ν

0.176

Pugh Ratio K/G

1.211

Vickers Hardness Est.

11.428

GPa

Ductility

Ductile

Anisotropy

0.946

Lame λ

23.396

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

0.250

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

0.2316

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.486%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4072

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.672

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.508

Family

Interstitial Alloy

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9460

Homogeneous Poisson ν

0.1760

Debye Temperature

508.9

Sound Velocity

4,272.8

m/s

Homogeneity

0.1760

Related Tasks

Related computation task IDs (2)

aaadbpsc aaaeksvi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1185209

Reference Citation

The crystal structure and related material properties of Li2ZnSi were obtained from the Materials Project database (MP-ID: mp-1185209, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2ZnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18544392
_cell_length_b   4.18544375
_cell_length_c   16.46711015
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZnSi
_chemical_formula_sum   'Li8 Zn4 Si4'
_cell_volume   249.82223389
_cell_formula_units_Z   4
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  0.66666700  0.33333300  0.79137103  1.0
  Li  Li1  1  0.33333300  0.66666700  0.20862897  1.0
  Li  Li2  1  0.66666700  0.33333300  0.45858664  1.0
  Li  Li3  1  0.66666700  0.33333300  0.29156016  1.0
  Li  Li4  1  0.33333300  0.66666700  0.04143389  1.0
  Li  Li5  1  0.66666700  0.33333300  0.95856611  1.0
  Li  Li6  1  0.33333300  0.66666700  0.70843984  1.0
  Li  Li7  1  0.33333300  0.66666700  0.54141336  1.0
  Zn  Zn8  1  -0.00000000  -0.00000000  0.87450525  1.0
  Zn  Zn9  1  0.00000000  0.00000000  0.37560413  1.0
  Zn  Zn10  1  -0.00000000  -0.00000000  0.62439587  1.0
  Zn  Zn11  1  -0.00000000  0.00000000  0.12549475  1.0
  Si  Si12  1  0.33333300  0.66666700  0.87484800  1.0
  Si  Si13  1  0.66666700  0.33333300  0.62484960  1.0
  Si  Si14  1  0.33333300  0.66666700  0.37515040  1.0
  Si  Si15  1  0.66666700  0.33333300  0.12515200  1.0

Get direct link