DyZn6CdAu5

High-Entropy Materials HEA

MP-ID: mp-3251068 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

DyZn6CdAu5

MP-ID

mp-3251068

Elements

Sites

Density

12.4685

g/cm³

Volume

220.04

Å³

Cell a

7.0338

Cell b

7.0338

Cell c

7.0338

α Angle

96.29

β Angle

99.01

γ Angle

137.20

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
13.53	6.5465	7.4	(0,0,1)
18.91	4.6932	1.5	(1,-1,-1)
19.43	4.5676	14.8	(1,-1,1)
19.71	4.5031	3.7	(1,0,-1)
19.71	4.5031	3.7	(0,1,0)
19.84	4.4745	8.9	(1,0,0)
27.24	3.2733	21.5	(0,0,2)
27.54	3.2385	2.7	(2,-1,-1)
27.54	3.2385	2.7	(1,0,-2)
27.54	3.2385	5.4	(0,1,1)
27.82	3.2067	31.4	(2,-1,0)
27.82	3.2067	10.5	(1,-2,1)
30.19	2.9600	1.7	(1,-1,-2)
30.87	2.8964	50.3	(1,-1,2)
33.54	2.6715	100.0	(2,-1,-2)
33.54	2.6715	100.0	(1,-2,-1)
34.24	2.6188	21.6	(2,-1,1)
34.24	2.6188	21.6	(1,-2,2)
34.97	2.5662	94.3	(1,1,-1)
38.36	2.3466	27.6	(2,-2,-2)
39.06	2.3060	64.2	(3,-2,-1)
39.06	2.3060	32.1	(0,1,2)
39.06	2.3060	32.1	(2,-3,0)
39.40	2.2869	92.5	(3,-2,0)

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Energy Properties

Formation Energy/atom

-0.37633

eV/atom

Energy/atom

-27.95134

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.9513

eV/atom

Volume/atom

16.93

Å³

c/a Ratio

1.0000

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1190

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3031

J/mol·K

Ω Parameter

0.5250

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.729%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4706

smaller = more stable mixing

VEC

11.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.878

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8072

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczhc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251068

Reference Citation

The crystal structure and related material properties of DyZn6CdAu5 were obtained from the Materials Project database (MP-ID: mp-3251068, 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_DyZn6CdAu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03375850
_cell_length_b   7.03375562
_cell_length_c   7.03375818
_cell_angle_alpha   96.29179472
_cell_angle_beta   99.01073226
_cell_angle_gamma   137.20495598
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyZn6CdAu5
_chemical_formula_sum   'Dy1 Zn6 Cd1 Au5'
_cell_volume   220.03753850
_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  1.00000000  0.99738796  0.99738796  1.0
  Zn  Zn1  1  0.00580769  0.99676490  0.50236506  1.0
  Zn  Zn2  1  0.50560117  0.49655738  0.50236506  1.0
  Zn  Zn3  1  0.49439883  0.99676490  0.99095721  1.0
  Zn  Zn4  1  0.99419231  0.49655738  0.99095721  1.0
  Zn  Zn5  1  0.73018723  0.50246359  0.23265182  1.0
  Zn  Zn6  1  0.26981277  0.50246359  0.77227636  1.0
  Cd  Cd7  1  0.00000100  0.35204669  0.35204569  1.0
  Au  Au8  1  0.99999900  0.65559495  0.65559595  1.0
  Au  Au9  1  0.67240124  0.99568575  0.66808699  1.0
  Au  Au10  1  0.32759876  0.99568575  0.32328451  1.0
  Au  Au11  1  0.50000000  0.32587819  0.82587819  1.0
  Au  Au12  1  0.50000000  0.68614798  0.18614798  1.0

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