Y3ZnGaSi4

High-Entropy Materials HEA

MP-ID: mp-3294074 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Y3ZnGaSi4

MP-ID

mp-3294074

Elements

Sites

Density

4.9073

g/cm³

Volume

347.99

Å³

Cell a

4.0981

Cell b

4.0866

Cell c

20.9795

α Angle

84.42

β Angle

95.62

γ Angle

90.08

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
4.25	20.7789	20.6	(0,0,1)
8.51	10.3894	5.0	(0,0,2)
12.78	6.9263	20.8	(0,0,3)
17.07	5.1947	1.1	(0,0,4)
22.63	3.9299	10.6	(1,0,-2)
22.63	3.9296	10.8	(1,0,1)
25.72	3.4632	24.5	(0,0,6)
29.13	3.0653	13.1	(1,0,-5)
29.14	3.0648	13.0	(1,0,4)
29.18	3.0606	67.3	(0,1,-4)
29.19	3.0598	67.4	(0,1,5)
30.88	2.8958	1.4	(1,-1,-1)
30.93	2.8916	1.4	(1,1,0)
33.54	2.6718	100.0	(1,-1,2)
33.54	2.6717	100.0	(1,-1,-4)
33.58	2.6687	99.9	(1,1,-3)
33.59	2.6681	99.4	(1,1,3)
39.01	2.3088	1.8	(0,0,9)
39.25	2.2954	65.9	(1,0,-8)
39.26	2.2951	66.3	(1,0,7)
39.28	2.2935	34.5	(0,1,-7)
39.29	2.2929	34.7	(0,1,8)
44.20	2.0491	79.3	(2,0,-1)
44.33	2.0433	78.6	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.71567

eV/atom

Energy/atom

-13.64781

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.6478

eV/atom

Volume/atom

19.33

Å³

c/a Ratio

5.1193

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.3847

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.578%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3034

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.339

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294074

Reference Citation

The crystal structure and related material properties of Y3ZnGaSi4 were obtained from the Materials Project database (MP-ID: mp-3294074, 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_Y3ZnGaSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09810072
_cell_length_b   4.08655677
_cell_length_c   20.97951604
_cell_angle_alpha   84.41720195
_cell_angle_beta   95.62247895
_cell_angle_gamma   90.08418468
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3ZnGaSi4
_chemical_formula_sum   'Y6 Zn2 Ga2 Si8'
_cell_volume   347.98611608
_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  0.37403091  0.87574125  0.24878183  1.0
  Y  Y1  1  0.03964527  0.21013720  0.57989159  1.0
  Y  Y2  1  0.70516325  0.54457406  0.91096547  1.0
  Y  Y3  1  0.29422583  0.45601619  0.08749197  1.0
  Y  Y4  1  0.96028459  0.79018326  0.41957711  1.0
  Y  Y5  1  0.62606119  0.12432392  0.75127710  1.0
  Zn  Zn6  1  0.90386652  0.34632873  0.30816620  1.0
  Zn  Zn7  1  0.56956046  0.68033957  0.63952945  1.0
  Ga  Ga8  1  0.23557078  0.01469054  0.97106867  1.0
  Ga  Ga9  1  0.76395881  0.98564773  0.02787155  1.0
  Si  Si10  1  0.43079194  0.31897866  0.36194698  1.0
  Si  Si11  1  0.09648385  0.65322664  0.69328028  1.0
  Si  Si12  1  0.84753802  0.40163829  0.19644641  1.0
  Si  Si13  1  0.51355477  0.73595872  0.52804914  1.0
  Si  Si14  1  0.17865586  0.07074603  0.85841299  1.0
  Si  Si15  1  0.82114364  0.92956527  0.14073941  1.0
  Si  Si16  1  0.48695513  0.26375868  0.47267529  1.0
  Si  Si17  1  0.15251317  0.59814527  0.80382956  1.0

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