Li2ZnSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080501 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Li2ZnSi

MP-ID

mp-1080501

Elements

Sites

Density

3.0043

g/cm³

Volume

118.70

Å³

Cell a

4.3023

Cell b

4.3023

Cell c

7.4049

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
23.88	3.7259	1.7	(1,0,-1,0)
24.04	3.7025	8.8	(0,0,0,2)
26.79	3.3283	100.0	(1,0,-1,1)
34.14	2.6263	61.7	(1,0,-1,2)
42.00	2.1511	18.0	(1,1,-2,0)
42.00	2.1511	36.1	(2,-1,-1,0)
44.00	2.0577	26.1	(1,0,-1,3)
44.00	2.0577	13.0	(1,-1,0,3)
48.97	1.8600	2.7	(1,1,-2,2)
48.97	1.8600	5.5	(2,-1,-1,2)
49.22	1.8512	8.2	(0,0,0,4)
50.52	1.8066	11.2	(2,0,-2,1)
50.52	1.8066	5.6	(2,-2,0,1)
55.19	1.6642	9.7	(2,0,-2,2)
55.19	1.6642	4.9	(2,-2,0,2)
62.46	1.4870	8.7	(2,0,-2,3)
62.46	1.4870	4.4	(2,-2,0,3)
66.65	1.4032	6.3	(1,1,-2,4)
66.65	1.4032	12.6	(2,-1,-1,4)
67.73	1.3835	4.4	(2,1,-3,1)
67.73	1.3835	4.4	(3,-1,-2,1)
67.73	1.3835	4.4	(3,-2,-1,1)
68.13	1.3763	4.3	(1,0,-1,5)
68.13	1.3763	2.2	(1,-1,0,5)

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Energy Properties

Formation Energy/atom

0.05116

eV/atom

Energy/atom

-2.57457

eV/atom

Energy above Hull

0.3189

eV/atom

Uncorrected Energy

-2.5923

eV/atom

Volume/atom

14.84

Å³

c/a Ratio

1.7212

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

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

0.309

Family

Interstitial Alloy

Matrix Element

Li · 0.500

Related Tasks

Related computation task IDs (2)

aaaddgyx aaadslzv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080501

Reference Citation

The crystal structure and related material properties of Li2ZnSi were obtained from the Materials Project database (MP-ID: mp-1080501, 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_Li2ZnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30227933
_cell_length_b   4.30227933
_cell_length_c   7.40493700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998969
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZnSi
_chemical_formula_sum   'Li4 Zn2 Si2'
_cell_volume   118.69959924
_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  0.33333300  0.66666700  0.41548900  1.0
  Li  Li1  1  0.66666700  0.33333300  0.58451100  1.0
  Li  Li2  1  0.66666700  0.33333300  0.91548900  1.0
  Li  Li3  1  0.33333300  0.66666700  0.08451100  1.0
  Zn  Zn4  1  0.33333300  0.66666700  0.75000000  1.0
  Zn  Zn5  1  0.66666700  0.33333300  0.25000000  1.0
  Si  Si6  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si7  1  0.00000000  0.00000000  0.00000000  1.0

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