LaZnIn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018758 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LaZnIn

MP-ID

mp-1018758

Elements

Sites

Density

6.7931

g/cm³

Volume

156.02

Å³

Cell a

4.7443

Cell b

4.7443

Cell c

8.0041

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

Yes

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 18)

2θ	d (Å)	I	hkl
21.63	4.1087	4.2	(1,0,-1,0)
22.21	4.0020	2.0	(0,0,0,2)
24.35	3.6552	5.4	(1,0,-1,1)
31.20	2.8668	100.0	(1,0,-1,2)
37.93	2.3721	58.3	(2,-1,-1,0)
40.31	2.2376	1.4	(1,0,-1,3)
44.39	2.0406	1.8	(2,-1,-1,2)
45.32	2.0010	11.6	(0,0,0,4)
49.90	1.8276	26.5	(2,0,-2,2)
60.53	1.5295	28.8	(2,-1,-1,4)
64.35	1.4478	24.2	(3,-1,-2,2)
68.51	1.3696	9.8	(3,0,-3,0)
74.83	1.2688	7.7	(1,0,-1,6)
81.08	1.1861	6.1	(4,-2,-2,0)
86.02	1.1302	7.1	(3,0,-3,4)
86.02	1.1302	3.6	(3,-3,0,4)
87.11	1.1188	5.3	(2,0,-2,6)
89.40	1.0960	10.1	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.56465

eV/atom

Energy/atom

-20.97597

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9760

eV/atom

Volume/atom

26.00

Å³

c/a Ratio

1.6871

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1482

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2778

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.079%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2947

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.378

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

La-rich Multi-Component

Matrix Element

La · 0.333

Related Tasks

Related computation task IDs (5)

aaadmimd aaadsmxf aaaelthq aaaeuhpp aaafjgsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018758

Reference Citation

The crystal structure and related material properties of LaZnIn were obtained from the Materials Project database (MP-ID: mp-1018758, 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_LaZnIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74428888
_cell_length_b   4.74428888
_cell_length_c   8.00405585
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999910
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZnIn
_chemical_formula_sum   'La2 Zn2 In2'
_cell_volume   156.02097799
_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
  La  La0  1  0.00000000  0.00000000  0.50000000  1.0
  La  La1  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn2  1  0.33333300  0.66666700  0.75000000  1.0
  Zn  Zn3  1  0.66666700  0.33333300  0.25000000  1.0
  In  In4  1  0.33333300  0.66666700  0.25000000  1.0
  In  In5  1  0.66666700  0.33333300  0.75000000  1.0

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