DyInCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080594 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

DyInCu

MP-ID

mp-1080594

Elements

Sites

Density

9.0956

g/cm³

Volume

186.69

Å³

Cell a

7.4194

Cell b

7.4194

Cell c

3.9161

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
23.99	3.7097	6.5	(2,-1,-1,0)
26.66	3.3440	3.7	(1,0,-1,1)
27.77	3.2127	7.9	(2,0,-2,0)
33.27	2.6932	100.0	(2,-1,-1,1)
36.16	2.4838	74.3	(2,0,-2,1)
37.02	2.4286	51.0	(3,-1,-2,0)
42.19	2.1418	22.7	(3,0,-3,0)
43.87	2.0639	11.3	(3,-1,-2,1)
46.37	1.9581	21.4	(0,0,0,2)
49.12	1.8548	1.8	(4,-2,-2,0)
51.26	1.7821	13.8	(4,-1,-3,0)
52.87	1.7316	1.7	(2,-1,-1,2)
54.76	1.6763	3.1	(4,-2,-2,1)
54.91	1.6720	2.5	(2,0,-2,2)
56.76	1.6220	22.6	(4,-1,-3,1)
57.36	1.6063	2.9	(4,0,-4,0)
60.76	1.5243	23.6	(3,-1,-2,2)
62.49	1.4862	3.1	(4,0,-4,1)
63.07	1.4741	2.5	(5,-2,-3,0)
64.48	1.4452	12.3	(3,0,-3,2)
66.71	1.4021	2.2	(5,-1,-4,0)
67.95	1.3796	23.9	(5,-2,-3,1)
69.85	1.3466	1.2	(4,-2,-2,2)
71.46	1.3201	4.5	(5,-1,-4,1)

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Energy Properties

Formation Energy/atom

-0.50439

eV/atom

Energy/atom

-22.30679

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.3068

eV/atom

Volume/atom

20.74

Å³

c/a Ratio

0.5278

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

5.9388

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.105%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2963

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.778

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Dy-rich Multi-Component

Matrix Element

Dy · 0.333

Related Tasks

Related computation task IDs (5)

aaadnecb aaadswyr aaaemefr aaaetzoz aaafcptv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080594

Reference Citation

The crystal structure and related material properties of DyInCu were obtained from the Materials Project database (MP-ID: mp-1080594, 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_DyInCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41937354
_cell_length_b   7.41937354
_cell_length_c   3.91611616
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyInCu
_chemical_formula_sum   'Dy3 In3 Cu3'
_cell_volume   186.68983581
_cell_formula_units_Z   3
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  0.41053384  0.00000000  0.50000000  1.0
  Dy  Dy1  1  0.00000000  0.41053384  0.50000000  1.0
  Dy  Dy2  1  0.58946616  0.58946616  0.50000000  1.0
  In  In3  1  0.74636161  0.00000000  -0.00000000  1.0
  In  In4  1  0.00000000  0.74636161  -0.00000000  1.0
  In  In5  1  0.25363839  0.25363839  0.00000000  1.0
  Cu  Cu6  1  -0.00000000  -0.00000000  0.50000000  1.0
  Cu  Cu7  1  0.33333300  0.66666700  -0.00000000  1.0
  Cu  Cu8  1  0.66666700  0.33333300  -0.00000000  1.0

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