DyZnPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078837 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

DyZnPd

MP-ID

mp-1078837

Elements

Sites

Density

9.5744

g/cm³

Volume

173.95

Å³

Cell a

7.2181

Cell b

7.2181

Cell c

3.8553

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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 24)

2θ	d (Å)	I	hkl
14.17	6.2511	1.5	(1,0,-1,0)
23.07	3.8553	3.8	(0,0,0,1)
24.67	3.6091	14.9	(2,-1,-1,0)
27.18	3.2814	1.1	(1,0,-1,1)
28.56	3.1255	11.8	(2,0,-2,0)
34.03	2.6347	100.0	(2,-1,-1,1)
37.03	2.4279	90.1	(2,0,-2,1)
38.09	2.3627	36.7	(3,-1,-2,0)
43.43	2.0837	35.2	(3,0,-3,0)
45.00	2.0145	7.3	(2,1,-3,1)
45.00	2.0145	14.5	(3,-1,-2,1)
47.15	1.9276	24.5	(0,0,0,2)
50.58	1.8045	5.8	(4,-2,-2,0)
52.80	1.7337	15.0	(4,-1,-3,0)
53.92	1.7003	3.7	(2,-1,-1,2)
56.05	1.6407	3.7	(2,0,-2,2)
56.29	1.6344	3.1	(4,-2,-2,1)
58.36	1.5812	19.9	(4,-1,-3,1)
62.15	1.4936	17.0	(3,-1,-2,2)
65.04	1.4341	2.6	(5,-2,-3,0)
66.02	1.4150	19.8	(3,0,-3,2)
68.83	1.3641	4.1	(5,-1,-4,0)
70.00	1.3441	26.9	(5,-2,-3,1)
71.63	1.3174	4.0	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.75282

eV/atom

Energy/atom

-4.43882

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0615

eV/atom

Volume/atom

19.33

Å³

c/a Ratio

0.5341

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

Dy · 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

1.1029

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4011

smaller = more stable mixing

VEC

10.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.596

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

Dy-rich Multi-Component

Matrix Element

Dy · 0.333

Related Tasks

Related computation task IDs (5)

aaadmpdj aaadswfs aaaemstl aaaeuljk aaafbwdo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078837

Reference Citation

The crystal structure and related material properties of DyZnPd were obtained from the Materials Project database (MP-ID: mp-1078837, 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_DyZnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21810282
_cell_length_b   7.21810282
_cell_length_c   3.85527840
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999943
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyZnPd
_chemical_formula_sum   'Dy3 Zn3 Pd3'
_cell_volume   173.95323408
_cell_formula_units_Z   3
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
  Dy  Dy0  1  0.40482049  0.40482049  0.50000000  1.0
  Dy  Dy1  1  0.59517951  0.00000000  0.50000000  1.0
  Dy  Dy2  1  0.00000000  0.59517951  0.50000000  1.0
  Zn  Zn3  1  0.75029531  0.75029531  0.00000000  1.0
  Zn  Zn4  1  0.24970469  -0.00000000  -0.00000000  1.0
  Zn  Zn5  1  -0.00000000  0.24970469  0.00000000  1.0
  Pd  Pd6  1  0.66666700  0.33333300  -0.00000000  1.0
  Pd  Pd7  1  0.33333300  0.66666700  0.00000000  1.0
  Pd  Pd8  1  0.00000000  -0.00000000  0.50000000  1.0

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