Dy5NiPb3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-640372 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Dy5NiPb3

MP-ID

mp-640372

Elements

Sites

Density

10.3390

g/cm³

Volume

479.52

Å³

Cell a

9.0892

Cell b

9.0892

Cell c

6.7023

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

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
23.65	3.7614	5.9	(2,-1,-1,1)
26.60	3.3511	19.4	(0,0,0,2)
28.96	3.0833	4.4	(1,0,-1,2)
30.04	2.9751	17.0	(3,-1,-2,0)
32.94	2.7193	100.0	(3,-1,-2,1)
33.22	2.6971	82.3	(2,-1,-1,2)
34.17	2.6238	40.2	(3,0,-3,0)
35.17	2.5515	8.1	(2,0,-2,2)
39.66	2.2723	1.3	(4,-2,-2,0)
40.55	2.2249	2.4	(3,-1,-2,2)
41.36	2.1832	2.7	(4,-1,-3,0)
41.36	2.1832	1.3	(4,-3,-1,0)
41.98	2.1520	9.5	(4,-2,-2,1)
43.60	2.0758	12.4	(4,-1,-3,1)
43.60	2.0758	6.2	(4,-3,-1,1)
45.23	2.0049	1.2	(2,-1,-1,3)
46.13	1.9679	1.5	(4,0,-4,0)
48.40	1.8807	16.2	(4,-2,-2,2)
51.13	1.7865	29.4	(3,-1,-2,3)
52.48	1.7437	5.9	(5,-2,-3,1)
53.33	1.7177	7.9	(5,-1,-4,0)
54.04	1.6969	6.2	(4,0,-4,2)
54.79	1.6756	11.8	(0,0,0,4)
57.88	1.5931	3.8	(4,-2,-2,3)

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Energy Properties

Formation Energy/atom

-0.51941

eV/atom

Energy/atom

-4.96496

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.5211

eV/atom

Volume/atom

26.64

Å³

c/a Ratio

0.7374

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1527

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

3.5728

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5139

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.890

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Dy-rich Multi-Component

Matrix Element

Dy · 0.556

Related Tasks

Related computation task IDs (5)

aaadnmhu aaadtfxo aaaelorv aaaetmyf aaafigbq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-640372

Reference Citation

The crystal structure and related material properties of Dy5NiPb3 were obtained from the Materials Project database (MP-ID: mp-640372, 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_Dy5NiPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08919727
_cell_length_b   9.08919727
_cell_length_c   6.70224863
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999805
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy5NiPb3
_chemical_formula_sum   'Dy10 Ni2 Pb6'
_cell_volume   479.51504040
_cell_formula_units_Z   2
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  0.23800177  0.00000000  0.25000000  1.0
  Dy  Dy1  1  -0.00000000  0.76199823  0.75000000  1.0
  Dy  Dy2  1  0.00000000  0.23800177  0.25000000  1.0
  Dy  Dy3  1  0.33333300  0.66666700  0.50000000  1.0
  Dy  Dy4  1  0.76199823  -0.00000000  0.75000000  1.0
  Dy  Dy5  1  0.66666700  0.33333300  0.50000000  1.0
  Dy  Dy6  1  0.23800177  0.23800177  0.75000000  1.0
  Dy  Dy7  1  0.33333300  0.66666700  -0.00000000  1.0
  Dy  Dy8  1  0.66666700  0.33333300  0.00000000  1.0
  Dy  Dy9  1  0.76199823  0.76199823  0.25000000  1.0
  Ni  Ni10  1  0.00000000  -0.00000000  0.00000000  1.0
  Ni  Ni11  1  0.00000000  -0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.60054037  0.00000000  0.25000000  1.0
  Pb  Pb13  1  0.39945963  -0.00000000  0.75000000  1.0
  Pb  Pb14  1  0.00000000  0.60053937  0.25000000  1.0
  Pb  Pb15  1  0.60054037  0.60053937  0.75000000  1.0
  Pb  Pb16  1  0.39945963  0.39946063  0.25000000  1.0
  Pb  Pb17  1  -0.00000000  0.39946063  0.75000000  1.0

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