DyYZn4Ru

High-Entropy Materials HEA

MP-ID: mp-3292089 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

DyYZn4Ru

MP-ID

mp-3292089

Elements

Sites

Density

8.1056

g/cm³

Volume

251.62

Å³

Cell a

6.9137

Cell b

6.9137

Cell c

5.2642

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
18.15	4.8887	37.9	(1,1,0)
24.86	3.5822	6.8	(1,1,1)
25.77	3.4568	23.1	(2,0,0)
30.95	2.8895	17.4	(2,0,1)
33.62	2.6660	54.0	(2,1,1)
34.06	2.6321	1.3	(0,0,2)
36.53	2.4598	4.5	(1,0,2)
36.77	2.4443	95.1	(2,2,0)
38.86	2.3175	100.0	(1,1,2)
41.29	2.1863	42.4	(3,1,0)
42.84	2.1111	59.9	(3,0,1)
43.20	2.0941	59.8	(2,0,2)
50.67	1.8017	4.9	(3,2,1)
52.12	1.7547	3.8	(0,0,3)
52.80	1.7339	3.4	(3,0,2)
52.98	1.7284	16.5	(4,0,0)
54.57	1.6818	34.4	(3,1,2)
56.00	1.6422	1.1	(4,0,1)
57.70	1.5977	3.3	(4,1,1)
59.04	1.5647	2.3	(2,0,3)
59.37	1.5567	2.4	(3,3,1)
59.66	1.5498	4.6	(3,2,2)
59.82	1.5459	23.4	(4,2,0)
60.68	1.5261	6.7	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.43634

eV/atom

Energy/atom

-16.63097

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6310

eV/atom

Volume/atom

17.97

Å³

c/a Ratio

0.7614

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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 · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.9185

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.451%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3067

smaller = more stable mixing

VEC

9.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.213

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292089

Reference Citation

The crystal structure and related material properties of DyYZn4Ru were obtained from the Materials Project database (MP-ID: mp-3292089, 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_DyYZn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91365133
_cell_length_b   6.91365133
_cell_length_c   5.26415475
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyYZn4Ru
_chemical_formula_sum   'Dy2 Y2 Zn8 Ru2'
_cell_volume   251.61909394
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy1  1  0.50000000  0.50000000  0.00000000  1.0
  Y  Y2  1  0.00000000  0.50000000  0.76745225  1.0
  Y  Y3  1  0.50000000  0.00000000  0.23254775  1.0
  Zn  Zn4  1  0.18710347  0.68710347  0.29212818  1.0
  Zn  Zn5  1  0.81289653  0.68710347  0.29212818  1.0
  Zn  Zn6  1  0.81289653  0.31289653  0.29212818  1.0
  Zn  Zn7  1  0.31289653  0.18710347  0.70787182  1.0
  Zn  Zn8  1  0.18710347  0.31289653  0.29212818  1.0
  Zn  Zn9  1  0.68710347  0.18710347  0.70787182  1.0
  Zn  Zn10  1  0.68710347  0.81289653  0.70787182  1.0
  Zn  Zn11  1  0.31289653  0.81289653  0.70787182  1.0
  Ru  Ru12  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru13  1  0.00000000  0.00000000  0.50000000  1.0

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