Y2Zn14Pd3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294705 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Y2Zn14Pd3

MP-ID

mp-3294705

Elements

Sites

Density

7.7966

g/cm³

Volume

300.90

Å³

Cell a

6.7524

Cell b

6.7524

Cell c

6.7524

α Angle

82.66

β Angle

82.66

γ Angle

82.66

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
13.31	6.6540	14.4	(1,0,0)
19.91	4.4593	9.2	(1,0,-1)
20.33	4.3682	5.5	(1,1,1)
24.02	3.7043	8.5	(1,1,-1)
28.61	3.1205	15.4	(2,1,0)
29.62	3.0161	4.4	(2,1,1)
33.61	2.6666	9.6	(2,1,-1)
34.85	2.5746	26.4	(2,-1,-1)
35.95	2.4983	13.0	(2,2,0)
40.46	2.2296	24.4	(2,-2,0)
40.46	2.2296	48.8	(2,0,-2)
40.68	2.2180	100.0	(2,2,-1)
41.34	2.1841	40.5	(2,2,2)
41.43	2.1795	8.6	(3,0,1)
41.43	2.1795	4.3	(3,1,0)
41.65	2.1687	32.4	(3,1,1)
42.77	2.1141	3.6	(2,1,-2)
45.68	1.9859	65.7	(3,-1,1)
45.68	1.9859	13.1	(3,1,-1)
46.29	1.9615	16.4	(3,2,1)
46.57	1.9503	2.0	(3,0,2)
47.60	1.9103	2.3	(3,-1,-1)
49.19	1.8522	8.0	(2,2,-2)
52.08	1.7560	1.4	(3,0,-2)

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Energy Properties

Formation Energy/atom

-0.42282

eV/atom

Energy/atom

-12.75214

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7521

eV/atom

Volume/atom

15.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0048

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.737

Element Family

3d-TM

Solute Fraction

0.263

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7534

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2641

J/mol·K

Ω Parameter

0.2481

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.047%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2559

smaller = more stable mixing

VEC

10.737

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.958

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6858

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.827

Family

Zn-based Alloy

Matrix Element

Zn · 0.737

Related Tasks

Related computation task IDs (1)

aaahflvl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294705

Reference Citation

The crystal structure and related material properties of Y2Zn14Pd3 were obtained from the Materials Project database (MP-ID: mp-3294705, 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_Y2Zn14Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75239476
_cell_length_b   6.75239494
_cell_length_c   6.75239496
_cell_angle_alpha   82.66020767
_cell_angle_beta   82.66020869
_cell_angle_gamma   82.66021536
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Zn14Pd3
_chemical_formula_sum   'Y2 Zn14 Pd3'
_cell_volume   300.90008890
_cell_formula_units_Z   1
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  0.66521841  0.66521841  0.66521841  1.0
  Y  Y1  1  0.33478159  0.33478159  0.33478159  1.0
  Zn  Zn2  1  0.35101915  0.35101915  0.84177864  1.0
  Zn  Zn3  1  0.84177864  0.35101915  0.35101915  1.0
  Zn  Zn4  1  0.10053350  0.10053350  0.10053350  1.0
  Zn  Zn5  1  0.89946650  0.89946650  0.89946650  1.0
  Zn  Zn6  1  0.29630593  0.70369407  1.00000000  1.0
  Zn  Zn7  1  0.70369407  0.00000000  0.29630593  1.0
  Zn  Zn8  1  1.00000000  0.29630593  0.70369407  1.0
  Zn  Zn9  1  0.70369407  0.29630593  0.00000000  1.0
  Zn  Zn10  1  0.29630593  1.00000000  0.70369407  1.0
  Zn  Zn11  1  0.00000000  0.70369407  0.29630593  1.0
  Zn  Zn12  1  0.15822136  0.64898085  0.64898085  1.0
  Zn  Zn13  1  0.64898085  0.64898085  0.15822136  1.0
  Zn  Zn14  1  0.64898085  0.15822136  0.64898085  1.0
  Zn  Zn15  1  0.35101915  0.84177864  0.35101915  1.0
  Pd  Pd16  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd17  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd18  1  0.50000000  0.00000000  0.00000000  1.0

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