Dy3Zn2Pd3Au

高熵材料 HEA

MP-ID: mp-3250321 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Dy3Zn2Pd3Au

MP-ID

mp-3250321

Elements

Sites

Density

10.6728

g/cm³

Volume

176.52

Å³

Cell a

7.3005

Cell b

7.3005

Cell c

3.7706

α Angle

90.00

β Angle

90.00

γ Angle

118.55

Space Group

Amm2

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
13.81	6.4126	12.2	(1,0,-1,0)
14.11	6.2758	3.0	(1,-1,0,0)
23.86	3.7298	4.0	(1,1,-2,0)
24.39	3.6491	1.5	(2,-1,-1,0)
27.44	3.2503	6.0	(1,0,-1,1)
27.82	3.2063	1.2	(2,0,-2,0)
28.44	3.1379	7.3	(2,-2,0,0)
33.80	2.6517	20.1	(1,1,-2,1)
34.20	2.6222	100.0	(2,-1,-1,1)
36.80	2.4426	76.9	(2,0,-2,1)
36.85	2.4392	13.0	(1,2,-3,0)
36.85	2.4392	13.0	(2,1,-3,0)
37.28	2.4119	9.4	(2,-2,0,1)
37.45	2.4012	6.3	(3,-1,-2,0)
37.81	2.3792	8.3	(2,-3,1,0)
37.81	2.3792	8.3	(3,-2,-1,0)
42.28	2.1375	26.2	(3,0,-3,0)
43.25	2.0919	19.5	(3,-3,0,0)
44.23	2.0480	2.8	(2,1,-3,1)
44.75	2.0254	14.0	(3,-1,-2,1)
45.06	2.0121	7.4	(3,-2,-1,1)
48.27	1.8853	24.9	(0,0,0,2)
48.83	1.8649	2.4	(2,2,-4,0)
49.99	1.8246	1.2	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.84506

eV/atom

Energy/atom

-26.75983

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.7598

eV/atom

Volume/atom

19.61

Å³

c/a Ratio

0.5165

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

1.1748

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.046%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4808

smaller = more stable mixing

VEC

10.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.653

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyej

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250321

Reference Citation

The crystal structure and related material properties of Dy3Zn2Pd3Au were obtained from the Materials Project database (MP-ID: mp-3250321, 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_Dy3Zn2Pd3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.30047898
_cell_length_b   7.30047986
_cell_length_c   3.77057276
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.55212910
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Zn2Pd3Au
_chemical_formula_sum   'Dy3 Zn2 Pd3 Au1'
_cell_volume   176.51996048
_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
  Dy  Dy0  1  0.40658511  0.40658511  0.50000000  1.0
  Dy  Dy1  1  0.60269917  0.99159827  0.50000000  1.0
  Dy  Dy2  1  0.99159827  0.60269917  0.50000000  1.0
  Zn  Zn3  1  0.26069182  0.00066672  0.00000000  1.0
  Zn  Zn4  1  0.00066672  0.26069182  0.00000000  1.0
  Pd  Pd5  1  0.65951082  0.31390046  0.00000000  1.0
  Pd  Pd6  1  0.31390046  0.65951082  0.00000000  1.0
  Pd  Pd7  1  0.02602334  0.02602334  0.50000000  1.0
  Au  Au8  1  0.73832328  0.73832328  0.00000000  1.0

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