DyAlCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078857 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

DyAlCu

MP-ID

mp-1078857

Elements

Sites

Density

7.4608

g/cm³

Volume

168.95

Å³

Cell a

6.9939

Cell b

6.9939

Cell c

3.9883

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
14.62	6.0569	13.6	(1,0,-1,0)
22.29	3.9883	28.8	(0,0,0,1)
25.47	3.4970	38.0	(2,-1,-1,0)
29.49	3.0285	33.6	(2,0,-2,0)
34.10	2.6294	34.3	(1,1,-2,1)
34.10	2.6294	68.6	(2,-1,-1,1)
37.28	2.4119	100.0	(2,0,-2,1)
39.36	2.2893	10.5	(2,1,-3,0)
39.36	2.2893	21.1	(3,-1,-2,0)
44.90	2.0190	19.3	(3,0,-3,0)
45.49	1.9941	24.4	(0,0,0,2)
45.70	1.9855	19.1	(3,-1,-2,1)
48.03	1.8941	1.5	(1,0,-1,2)
50.68	1.8013	1.1	(3,0,-3,1)
52.32	1.7485	7.2	(4,-2,-2,0)
52.85	1.7323	10.6	(2,-1,-1,2)
54.63	1.6799	25.2	(4,-1,-3,0)
55.15	1.6655	11.8	(2,0,-2,2)
57.56	1.6014	1.3	(4,-2,-2,1)
59.73	1.5482	36.1	(4,-1,-3,1)
61.69	1.5037	16.9	(3,-1,-2,2)
65.83	1.4188	11.8	(3,0,-3,2)
67.39	1.3896	1.1	(3,2,-5,0)
67.39	1.3896	2.2	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.44905

eV/atom

Energy/atom

-4.60344

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0197

eV/atom

Volume/atom

18.77

Å³

c/a Ratio

0.5703

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

27.2064

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.185%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2786

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.444

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)

aaadneaa aaadsbkb aaaemtvo aaaerkaj aaafiwfi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078857

Reference Citation

The crystal structure and related material properties of DyAlCu were obtained from the Materials Project database (MP-ID: mp-1078857, 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_DyAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99392503
_cell_length_b   6.99392503
_cell_length_c   3.98825793
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999480
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyAlCu
_chemical_formula_sum   'Dy3 Al3 Cu3'
_cell_volume   168.94908235
_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  -0.00000000  0.41489452  0.50000000  1.0
  Dy  Dy1  1  0.58510548  0.58510548  0.50000000  1.0
  Dy  Dy2  1  0.41489452  -0.00000000  0.50000000  1.0
  Al  Al3  1  0.00000000  0.76666973  0.00000000  1.0
  Al  Al4  1  0.23333027  0.23333027  -0.00000000  1.0
  Al  Al5  1  0.76666973  0.00000000  0.00000000  1.0
  Cu  Cu6  1  0.33333300  0.66666700  0.00000000  1.0
  Cu  Cu7  1  0.66666700  0.33333300  0.00000000  1.0
  Cu  Cu8  1  0.00000000  0.00000000  0.50000000  1.0

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