Dy9ScCd3Ru

High-Entropy Materials HEA

MP-ID: mp-3292929 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Dy9ScCd3Ru

MP-ID

mp-3292929

Elements

Sites

Density

8.5131

g/cm³

Volume

759.06

Å³

Cell a

9.4929

Cell b

9.4929

Cell c

9.7264

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
10.76	8.2211	5.4	(1,0,-1,0)
14.11	6.2787	3.2	(1,0,-1,1)
18.24	4.8632	2.4	(0,0,0,2)
21.62	4.1105	1.6	(2,0,-2,0)
28.43	3.1394	34.1	(2,0,-2,2)
28.73	3.1073	13.0	(3,-1,-2,0)
29.62	3.0161	35.9	(1,0,-1,3)
30.19	2.9599	7.2	(3,-1,-2,1)
32.68	2.7404	25.3	(3,0,-3,0)
33.99	2.6377	86.3	(3,0,-3,1)
34.25	2.6184	100.0	(3,-1,-2,2)
35.26	2.5456	34.2	(2,0,-2,3)
35.26	2.5456	17.1	(0,2,-2,3)
36.97	2.4316	13.1	(0,0,0,4)
37.91	2.3732	8.4	(4,-2,-2,0)
37.91	2.3732	4.2	(2,2,-4,0)
39.52	2.2801	1.6	(4,-1,-3,0)
39.52	2.2801	1.6	(3,1,-4,0)
40.20	2.2433	4.4	(3,-1,-2,3)
40.20	2.2433	2.2	(2,1,-3,3)
40.64	2.2199	2.1	(4,-1,-3,1)
43.23	2.0928	3.2	(2,0,-2,4)
43.85	2.0645	2.3	(4,-1,-3,2)
47.48	1.9150	1.6	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

-0.31109

eV/atom

Energy/atom

-27.80925

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8093

eV/atom

Volume/atom

27.11

Å³

c/a Ratio

1.0246

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8746

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.643

Element Family

Lanthanide

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

6.4346

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.959%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2910

smaller = more stable mixing

VEC

9.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjfd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292929

Reference Citation

The crystal structure and related material properties of Dy9ScCd3Ru were obtained from the Materials Project database (MP-ID: mp-3292929, 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_Dy9ScCd3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49287891
_cell_length_b   9.49287864
_cell_length_c   9.72639284
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000440
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy9ScCd3Ru
_chemical_formula_sum   'Dy18 Sc2 Cd6 Ru2'
_cell_volume   759.06381489
_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  0.20895185  0.79104815  0.44025448  1.0
  Dy  Dy1  1  0.20895185  0.41790270  0.44025448  1.0
  Dy  Dy2  1  0.58209730  0.79104815  0.44025448  1.0
  Dy  Dy3  1  0.79104815  0.20895185  0.55974552  1.0
  Dy  Dy4  1  0.79104815  0.58209730  0.55974552  1.0
  Dy  Dy5  1  0.41790270  0.20895185  0.55974552  1.0
  Dy  Dy6  1  0.79104815  0.20895185  0.94025448  1.0
  Dy  Dy7  1  0.79104815  0.58209730  0.94025448  1.0
  Dy  Dy8  1  0.41790270  0.20895185  0.94025448  1.0
  Dy  Dy9  1  0.20895185  0.79104815  0.05974552  1.0
  Dy  Dy10  1  0.20895185  0.41790270  0.05974552  1.0
  Dy  Dy11  1  0.58209730  0.79104815  0.05974552  1.0
  Dy  Dy12  1  0.54139235  0.45860765  0.25000000  1.0
  Dy  Dy13  1  0.54139235  0.08278370  0.25000000  1.0
  Dy  Dy14  1  0.91721630  0.45860765  0.25000000  1.0
  Dy  Dy15  1  0.45860765  0.54139235  0.75000000  1.0
  Dy  Dy16  1  0.45860765  0.91721630  0.75000000  1.0
  Dy  Dy17  1  0.08278370  0.54139235  0.75000000  1.0
  Sc  Sc18  1  0.00000000  0.00000000  0.50000000  1.0
  Sc  Sc19  1  0.00000000  0.00000000  0.00000000  1.0
  Cd  Cd20  1  0.88982097  0.11017903  0.25000000  1.0
  Cd  Cd21  1  0.88982097  0.77964395  0.25000000  1.0
  Cd  Cd22  1  0.22035605  0.11017903  0.25000000  1.0
  Cd  Cd23  1  0.11017903  0.88982097  0.75000000  1.0
  Cd  Cd24  1  0.11017903  0.22035605  0.75000000  1.0
  Cd  Cd25  1  0.77964395  0.88982097  0.75000000  1.0
  Ru  Ru26  1  0.33333300  0.66666700  0.25000000  1.0
  Ru  Ru27  1  0.66666700  0.33333300  0.75000000  1.0

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