Dy2ZnHg

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-984627 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Dy2ZnHg

MP-ID

mp-984627

Elements

Sites

Density

10.0047

g/cm³

Volume

98.09

Å³

Cell a

5.1767

Cell b

5.1767

Cell c

5.1767

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 10)

2θ	d (Å)	I	hkl
21.02	4.2267	10.5	(1,1,1)
34.66	2.5883	100.0	(2,1,1)
40.88	2.2073	6.1	(2,2,1)
49.82	1.8302	18.0	(2,2,0)
54.65	1.6795	2.7	(3,2,2)
62.11	1.4944	37.1	(3,3,2)
66.35	1.4089	2.1	(3,3,3)
73.12	1.2942	11.5	(4,2,2)
77.07	1.2375	2.2	(4,3,2)
83.52	1.1575	16.4	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.46398

eV/atom

Energy/atom

-31.02448

eV/atom

Energy above Hull

0.0198

eV/atom

Uncorrected Energy

-3.0909

eV/atom

Volume/atom

24.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0192

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

μB/Å³

Elastic Properties

K_VRH

63.653

GPa

G_VRH

27.597

GPa

Young's Modulus E

72.337

GPa

Poisson Ratio ν

0.311

Pugh Ratio K/G

2.307

Vickers Hardness Est.

2.239

GPa

Ductility

Brittle

Anisotropy

0.644

Lame λ

45.255

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.9059

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.914%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3268

smaller = more stable mixing

VEC

11.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.455

Family

Dy-rich Multi-Component

Matrix Element

Dy · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6440

Homogeneous Poisson ν

0.3110

Debye Temperature

248.3

Sound Velocity

1,857.6

m/s

Homogeneity

0.3110

Related Tasks

Related computation task IDs (5)

aaadnwtn aaadwmnz aaadxnue aaaetczh aaafczhm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984627

Reference Citation

The crystal structure and related material properties of Dy2ZnHg were obtained from the Materials Project database (MP-ID: mp-984627, 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_Dy2ZnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17665379
_cell_length_b   5.17665379
_cell_length_c   5.17665379
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2ZnHg
_chemical_formula_sum   'Dy2 Zn1 Hg1'
_cell_volume   98.09172339
_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  0.75000000  0.75000000  0.75000000  1.0
  Dy  Dy1  1  0.25000000  0.25000000  0.25000000  1.0
  Zn  Zn2  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg3  1  0.50000000  0.50000000  0.50000000  1.0

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