Dy2ZnCuRu

高熵材料 HEA

MP-ID: mp-3251264 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Dy2ZnCuRu

MP-ID

mp-3251264

Elements

Sites

Density

9.5057

g/cm³

Volume

96.96

Å³

Cell a

5.4251

Cell b

5.4251

Cell c

5.4251

α Angle

134.63

β Angle

118.21

γ Angle

79.91

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
19.17	4.6287	9.0	(1,0,0)
26.64	3.3461	25.8	(0,0,1)
26.64	3.3461	25.8	(1,-1,0)
32.13	2.7857	17.1	(1,-1,1)
34.40	2.6069	33.3	(1,1,0)
34.40	2.6069	100.0	(1,1,-2)
36.19	2.4820	43.0	(2,1,-1)
38.91	2.3144	46.3	(2,0,0)
38.97	2.3112	23.9	(1,2,-1)
38.97	2.3112	23.9	(2,1,-2)
40.38	2.2337	37.7	(1,0,1)
40.38	2.2337	37.7	(2,-1,0)
43.24	2.0925	44.1	(1,-1,-1)
43.53	2.0792	16.2	(2,2,-2)
54.02	1.6975	7.4	(1,-1,2)
54.02	1.6975	7.4	(2,-2,1)
54.88	1.6730	3.9	(0,0,2)
54.88	1.6730	3.9	(2,-2,0)
57.62	1.5998	5.6	(1,2,0)
57.62	1.5998	16.7	(2,1,-3)
57.85	1.5939	9.1	(3,2,-2)
58.75	1.5716	3.9	(2,0,1)
58.75	1.5716	7.8	(0,2,-3)
58.75	1.5716	3.9	(1,-3,2)

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Energy Properties

Formation Energy/atom

-0.38827

eV/atom

Energy/atom

-22.21737

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2174

eV/atom

Volume/atom

19.39

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

4.7186

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.195%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3832

smaller = more stable mixing

VEC

10.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.764

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251264

Reference Citation

The crystal structure and related material properties of Dy2ZnCuRu were obtained from the Materials Project database (MP-ID: mp-3251264, 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_Dy2ZnCuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42504929
_cell_length_b   5.42504911
_cell_length_c   5.42504924
_cell_angle_alpha   134.62539059
_cell_angle_beta   118.20827324
_cell_angle_gamma   79.91280455
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2ZnCuRu
_chemical_formula_sum   'Dy2 Zn1 Cu1 Ru1'
_cell_volume   96.95640158
_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  0.68958864  0.20046711  0.48912052  1.0
  Dy  Dy1  1  0.28865341  0.79953389  0.48912152  1.0
  Zn  Zn2  1  0.00165565  1.00000000  0.00165565  1.0
  Cu  Cu3  1  0.74169535  0.49999900  0.24169535  1.0
  Ru  Ru4  1  0.27840595  0.50000100  0.77840695  1.0

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