YZnGa

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1071737 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YZnGa

MP-ID

mp-1071737

Elements

Sites

Density

6.1773

g/cm³

Volume

120.45

Å³

Cell a

4.3500

Cell b

4.3500

Cell c

7.3501

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 17)

2θ	d (Å)	I	hkl
23.62	3.7672	2.7	(1,0,-1,0)
24.22	3.6750	6.5	(0,0,0,2)
34.08	2.6306	50.0	(1,-1,0,2)
34.08	2.6306	100.0	(1,0,-1,2)
41.52	2.1750	59.8	(2,-1,-1,0)
41.52	2.1750	29.9	(1,1,-2,0)
48.64	1.8718	6.0	(2,-1,-1,2)
49.61	1.8375	17.5	(0,0,0,4)
54.76	1.6763	12.4	(2,-2,0,2)
54.76	1.6763	24.7	(2,0,-2,2)
66.63	1.4037	27.8	(2,-1,-1,4)
66.63	1.4037	13.9	(1,1,-2,4)
70.99	1.3277	22.0	(3,-1,-2,2)
70.99	1.3277	11.0	(2,1,-3,2)
75.75	1.2557	4.7	(3,-3,0,0)
75.75	1.2557	9.4	(3,0,-3,0)
82.87	1.1650	10.7	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

-0.57223

eV/atom

Energy/atom

-4.17121

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.2100

eV/atom

Volume/atom

20.07

Å³

c/a Ratio

1.6897

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

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

0.2986

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.334%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2491

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.495

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

Y-rich Multi-Component

Matrix Element

Y · 0.333

Related Tasks

Related computation task IDs (5)

aaacizms aaadspfn aaaemgka aaaeuqdj aaafbyow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071737

Reference Citation

The crystal structure and related material properties of YZnGa were obtained from the Materials Project database (MP-ID: mp-1071737, 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_YZnGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35001443
_cell_length_b   4.35001443
_cell_length_c   7.35005550
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000752
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZnGa
_chemical_formula_sum   'Y2 Zn2 Ga2'
_cell_volume   120.44883765
_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
  Y  Y0  1  -0.00000000  0.00000000  0.50000000  1.0
  Y  Y1  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
  Ga  Ga4  1  0.33333300  0.66666700  0.25000000  1.0
  Ga  Ga5  1  0.66666700  0.33333300  0.75000000  1.0

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