CeDyZn2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-984702 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CeDyZn2

MP-ID

mp-984702

Elements

Sites

Density

7.6247

g/cm³

Volume

94.40

Å³

Cell a

5.1108

Cell b

5.1108

Cell c

5.1108

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 9)

2θ	d (Å)	I	hkl
24.63	3.6139	15.4	(1,1,0)
35.12	2.5554	100.0	(2,1,1)
43.37	2.0865	4.7	(2,2,2)
50.51	1.8069	17.6	(2,2,0)
56.98	1.6162	6.5	(3,2,1)
63.00	1.4754	35.7	(3,3,2)
74.22	1.2777	10.9	(4,2,2)
79.58	1.2046	3.3	(4,3,3)
84.84	1.1428	15.5	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.26300

eV/atom

Energy/atom

-3.53171

eV/atom

Energy above Hull

0.0286

eV/atom

Uncorrected Energy

-3.5317

eV/atom

Volume/atom

23.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0450

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011070

μB/Å³

Elastic Properties

K_VRH

51.683

GPa

G_VRH

30.590

GPa

Young's Modulus E

76.648

GPa

Poisson Ratio ν

0.253

Pugh Ratio K/G

1.690

Vickers Hardness Est.

5.009

GPa

Ductility

Ductile

Anisotropy

1.294

Lame λ

31.290

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.500

Element Family

3d-TM

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

0.7280

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.822%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2426

smaller = more stable mixing

VEC

9.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.271

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.615

Family

Zn-based Alloy

Matrix Element

Zn · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2940

Homogeneous Poisson ν

0.2530

Debye Temperature

270.0

Sound Velocity

2,224.4

m/s

Homogeneity

0.2530

Related Tasks

Related computation task IDs (5)

aaadnujn aaadwmzx aaadygaa aaaetfvp aaafsnwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984702

Reference Citation

The crystal structure and related material properties of CeDyZn2 were obtained from the Materials Project database (MP-ID: mp-984702, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CeDyZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11078962
_cell_length_b   5.11078962
_cell_length_c   5.11078962
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeDyZn2
_chemical_formula_sum   'Ce1 Dy1 Zn2'
_cell_volume   94.39500532
_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
  Ce  Ce0  1  0.50000000  0.50000000  0.50000000  1.0
  Dy  Dy1  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn2  1  0.25000000  0.25000000  0.25000000  1.0
  Zn  Zn3  1  0.75000000  0.75000000  0.75000000  1.0

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