Dy16Sc4(Ir3Ru)3

高熵材料 HEA

MP-ID: mp-3295610 · Space group: P4 (#75)

Materials Project API

Basic Information

Formula

Dy16Sc4(Ir3Ru)3

MP-ID

mp-3295610

Elements

Sites

Density

11.1792

g/cm³

Volume

714.91

Å³

Cell a

10.6546

Cell b

10.6546

Cell c

6.2976

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
8.30	10.6546	1.4	(1,0,0)
11.75	7.5340	12.1	(1,1,0)
16.64	5.3273	3.1	(2,0,0)
23.41	3.7998	42.0	(2,1,1)
23.62	3.7670	2.1	(2,2,0)
26.45	3.3693	6.7	(3,1,0)
28.34	3.1488	12.3	(0,0,2)
29.58	3.0197	25.2	(1,0,2)
30.08	2.9708	90.3	(3,1,1)
30.78	2.9053	4.4	(1,1,2)
33.05	2.7107	7.6	(2,0,2)
33.50	2.6752	100.0	(3,2,1)
33.65	2.6637	3.7	(4,0,0)
34.13	2.6270	72.0	(2,1,2)
35.75	2.5113	8.1	(3,3,0)
37.62	2.3907	96.3	(4,1,1)
37.76	2.3824	61.4	(4,2,0)
38.20	2.3561	30.0	(3,0,2)
39.16	2.3005	32.5	(3,1,2)
40.48	2.2283	28.8	(4,2,1)
41.93	2.1548	18.1	(3,2,2)
43.30	2.0895	14.6	(5,1,0)
44.55	2.0336	21.2	(4,0,2)
44.91	2.0185	4.6	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.83542

eV/atom

Energy/atom

-35.36075

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.3608

eV/atom

Volume/atom

22.34

Å³

c/a Ratio

0.5911

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1087

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1852

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8537

J/mol·K

Ω Parameter

1.9855

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.566%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4630

smaller = more stable mixing

VEC

8.656

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.330

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8549

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfneg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295610

Reference Citation

The crystal structure and related material properties of Dy16Sc4(Ir3Ru)3 were obtained from the Materials Project database (MP-ID: mp-3295610, 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_Dy16Sc4(Ir3Ru)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.65460977
_cell_length_b   10.65460977
_cell_length_c   6.29763261
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy16Sc4(Ir3Ru)3
_chemical_formula_sum   'Dy16 Sc4 Ir9 Ru3'
_cell_volume   714.91172125
_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  0.29005033  0.08481330  0.37900916  1.0
  Dy  Dy1  1  0.29028116  0.91567424  0.87943528  1.0
  Dy  Dy2  1  0.70971884  0.08432576  0.87943528  1.0
  Dy  Dy3  1  0.70994967  0.91518670  0.37900916  1.0
  Dy  Dy4  1  0.58432576  0.79028116  0.87943528  1.0
  Dy  Dy5  1  0.58481330  0.20994967  0.37900916  1.0
  Dy  Dy6  1  0.41518670  0.79005033  0.37900916  1.0
  Dy  Dy7  1  0.41567424  0.20971884  0.87943528  1.0
  Dy  Dy8  1  0.21179530  0.41453217  0.62331361  1.0
  Dy  Dy9  1  0.21137676  0.58558403  0.12009286  1.0
  Dy  Dy10  1  0.78862324  0.41441597  0.12009286  1.0
  Dy  Dy11  1  0.78820470  0.58546783  0.62331361  1.0
  Dy  Dy12  1  0.91441597  0.71137676  0.12009286  1.0
  Dy  Dy13  1  0.91453217  0.28820470  0.62331361  1.0
  Dy  Dy14  1  0.08546783  0.71179530  0.62331361  1.0
  Dy  Dy15  1  0.08558403  0.28862324  0.12009286  1.0
  Sc  Sc16  1  0.00000000  0.00000000  0.49803966  1.0
  Sc  Sc17  1  0.00000000  0.00000000  0.99800379  1.0
  Sc  Sc18  1  0.50000000  0.50000000  0.99800379  1.0
  Sc  Sc19  1  0.50000000  0.50000000  0.49803966  1.0
  Ir  Ir20  1  0.85316182  0.14733418  0.24932369  1.0
  Ir  Ir21  1  0.85276574  0.85275041  0.74904472  1.0
  Ir  Ir22  1  0.14723426  0.14724959  0.74904472  1.0
  Ir  Ir23  1  0.14683818  0.85266582  0.24932369  1.0
  Ir  Ir24  1  0.64724959  0.35276574  0.74904472  1.0
  Ir  Ir25  1  0.64733418  0.64683818  0.24932369  1.0
  Ir  Ir26  1  0.35266582  0.35316182  0.24932369  1.0
  Ir  Ir27  1  0.35275041  0.64723426  0.74904472  1.0
  Ir  Ir28  1  0.00000000  0.50000000  0.37637746  1.0
  Ru  Ru29  1  0.50000000  0.00000000  0.12791830  1.0
  Ru  Ru30  1  0.50000000  0.00000000  0.62741522  1.0
  Ru  Ru31  1  0.00000000  0.50000000  0.87532783  1.0

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