Dy4Cu2(TcRu)3

High-Entropy Materials HEA

MP-ID: mp-3252855 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Dy4Cu2(TcRu)3

MP-ID

mp-3252855

Elements

Sites

Density

10.8730

g/cm³

Volume

209.88

Å³

Cell a

5.2465

Cell b

5.1380

Cell c

8.9295

α Angle

90.00

β Angle

90.00

γ Angle

119.31

Space Group

Amm2

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
9.91	8.9295	3.0	(0,0,1)
19.40	4.5747	3.0	(1,0,0)
19.89	4.4648	4.8	(0,0,2)
21.83	4.0715	5.7	(1,0,1)
27.92	3.1952	3.5	(1,0,2)
28.22	3.1624	6.1	(0,1,2)
28.22	3.1624	6.1	(1,-1,2)
30.02	2.9765	1.7	(0,0,3)
34.19	2.6226	45.1	(1,1,0)
34.19	2.6225	45.1	(2,-1,0)
34.93	2.5690	50.0	(1,-2,0)
36.00	2.4949	75.6	(1,0,3)
36.23	2.4792	83.2	(0,1,3)
36.23	2.4792	83.2	(1,-1,3)
36.39	2.4688	1.4	(1,-2,1)
39.39	2.2873	17.2	(2,0,0)
39.86	2.2614	100.0	(1,1,2)
39.87	2.2613	100.0	(2,-1,2)
40.26	2.2400	7.5	(0,2,0)
40.26	2.2399	7.6	(2,-2,0)
40.40	2.2324	36.9	(0,0,4)
40.51	2.2267	82.9	(1,-2,2)
40.72	2.2158	48.9	(2,0,1)
41.57	2.1727	61.0	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.30981

eV/atom

Energy/atom

-25.62551

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6255

eV/atom

Volume/atom

17.49

Å³

c/a Ratio

1.7020

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3580

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2902

J/mol·K

Ω Parameter

9.8979

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.609%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3920

smaller = more stable mixing

VEC

8.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9796

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbxv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252855

Reference Citation

The crystal structure and related material properties of Dy4Cu2(TcRu)3 were obtained from the Materials Project database (MP-ID: mp-3252855, 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_Dy4Cu2(TcRu)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24653195
_cell_length_b   5.13796814
_cell_length_c   8.92950725
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.31451526
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy4Cu2(TcRu)3
_chemical_formula_sum   'Dy4 Cu2 Tc3 Ru3'
_cell_volume   209.88453847
_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  0.67909143  0.33955217  0.55822528  1.0
  Dy  Dy1  1  0.34038731  0.67019294  0.43329523  1.0
  Dy  Dy2  1  0.34038731  0.67019294  0.06670477  1.0
  Dy  Dy3  1  0.67909143  0.33955217  0.94177472  1.0
  Cu  Cu4  1  0.80763242  0.65150643  0.25000000  1.0
  Cu  Cu5  1  0.80763072  0.15606987  0.25000000  1.0
  Tc  Tc6  1  0.17418432  0.33809659  0.75000000  1.0
  Tc  Tc7  1  0.17417674  0.83614978  0.75000000  1.0
  Tc  Tc8  1  0.65991342  0.82997640  0.75000000  1.0
  Ru  Ru9  1  0.01772801  0.00886931  0.49312007  1.0
  Ru  Ru10  1  0.01772801  0.00886931  0.00687993  1.0
  Ru  Ru11  1  0.30204888  0.15097211  0.25000000  1.0

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