DyAlNi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-3053 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

DyAlNi

MP-ID

mp-3053

Elements

Sites

Density

7.7123

g/cm³

Volume

160.30

Å³

Cell a

6.9095

Cell b

6.9095

Cell c

3.8772

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
14.80	5.9838	14.8	(1,0,-1,0)
22.94	3.8772	28.8	(0,0,0,1)
25.79	3.4548	36.4	(2,-1,-1,0)
29.86	2.9919	24.3	(2,-2,0,0)
29.86	2.9919	12.2	(2,0,-2,0)
34.78	2.5794	97.4	(2,-1,-1,1)
37.99	2.3687	100.0	(2,0,-2,1)
39.86	2.2617	32.2	(3,-1,-2,0)
45.47	1.9946	16.6	(3,0,-3,0)
46.48	1.9536	2.9	(2,-3,1,1)
46.48	1.9536	14.7	(3,-1,-2,1)
46.86	1.9386	22.6	(0,0,0,2)
49.42	1.8442	1.5	(1,0,-1,2)
51.53	1.7737	1.2	(3,0,-3,1)
53.01	1.7274	2.4	(2,-4,2,0)
53.01	1.7274	4.8	(4,-2,-2,0)
54.26	1.6906	9.8	(2,-1,-1,2)
55.36	1.6596	17.1	(4,-3,-1,0)
55.36	1.6596	8.6	(4,-1,-3,0)
56.57	1.6269	12.3	(2,0,-2,2)
58.50	1.5779	1.3	(4,-2,-2,1)
60.70	1.5257	18.5	(4,-3,-1,1)
60.70	1.5257	18.5	(4,-1,-3,1)
63.17	1.4719	5.5	(2,-3,1,2)

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Energy Properties

Formation Energy/atom

-0.60313

eV/atom

Energy/atom

-5.31783

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5158

eV/atom

Volume/atom

17.81

Å³

c/a Ratio

0.5611

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

K_VRH

119.796

GPa

G_VRH

0.172

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.499

Pugh Ratio K/G

696.488

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-10.309

Lame λ

119.681

GPa

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

1.3519

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2825

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.778

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

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-10.3090

Homogeneous Poisson ν

0.4990

Homogeneity

0.4990

Related Tasks

Related computation task IDs (5)

aaadmlrf aaadsypi aaaelyvi aaaeuptl aaafbyvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3053

Reference Citation

The crystal structure and related material properties of DyAlNi were obtained from the Materials Project database (MP-ID: mp-3053, 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_DyAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90950996
_cell_length_b   6.90951050
_cell_length_c   3.87722454
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000718
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyAlNi
_chemical_formula_sum   'Dy3 Al3 Ni3'
_cell_volume   160.30463561
_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  0.58226832  0.50000000  1.0
  Dy  Dy1  1  0.41773168  0.41773168  0.50000000  1.0
  Dy  Dy2  1  0.58226832  -0.00000000  0.50000000  1.0
  Al  Al3  1  0.76690253  0.76690253  0.00000000  1.0
  Al  Al4  1  0.23309747  0.00000000  0.00000000  1.0
  Al  Al5  1  0.00000000  0.23309747  -0.00000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  -0.00000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  -0.00000000  1.0
  Ni  Ni8  1  -0.00000000  -0.00000000  0.50000000  1.0

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