DyPdPb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080454 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

DyPdPb

MP-ID

mp-1080454

Elements

Sites

Density

11.6767

g/cm³

Volume

203.13

Å³

Cell a

7.7421

Cell b

7.7421

Cell c

3.9131

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
13.20	6.7049	2.4	(1,0,-1,0)
22.72	3.9131	3.7	(0,0,0,1)
22.97	3.8711	1.6	(1,1,-2,0)
22.97	3.8711	3.2	(2,-1,-1,0)
32.54	2.7520	100.0	(2,-1,-1,1)
35.25	2.5459	39.3	(2,0,-2,1)
35.25	2.5459	19.7	(2,-2,0,1)
35.42	2.5342	15.4	(2,1,-3,0)
35.42	2.5342	30.8	(3,-1,-2,0)
40.36	2.2350	36.7	(3,0,-3,0)
42.50	2.1271	21.8	(3,-1,-2,1)
46.41	1.9565	20.2	(0,0,0,2)
46.81	1.9407	1.3	(3,0,-3,1)
48.98	1.8596	8.9	(4,-1,-3,0)
52.40	1.7462	1.3	(2,-1,-1,2)
52.76	1.7349	2.0	(2,2,-4,1)
52.76	1.7349	4.0	(4,-2,-2,1)
54.64	1.6796	3.1	(3,1,-4,1)
54.64	1.6796	6.2	(4,-1,-3,1)
54.76	1.6762	3.0	(4,0,-4,0)
54.76	1.6762	1.5	(4,-4,0,0)
59.71	1.5487	13.9	(3,-1,-2,2)
59.71	1.5487	7.0	(3,-2,-1,2)
60.04	1.5408	6.2	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

-0.72161

eV/atom

Energy/atom

-5.22525

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.8901

eV/atom

Volume/atom

22.57

Å³

c/a Ratio

0.5054

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

6.5435

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.035%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4955

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.912

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)

aaadnbsu aaadsxfj aaaemmyr aaaeubkc aaafxcsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080454

Reference Citation

The crystal structure and related material properties of DyPdPb were obtained from the Materials Project database (MP-ID: mp-1080454, 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_DyPdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74210030
_cell_length_b   7.74210030
_cell_length_c   3.91308531
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyPdPb
_chemical_formula_sum   'Dy3 Pd3 Pb3'
_cell_volume   203.12696412
_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  0.40079196  0.40079196  0.50000000  1.0
  Dy  Dy1  1  0.59920804  0.00000000  0.50000000  1.0
  Dy  Dy2  1  0.00000000  0.59920804  0.50000000  1.0
  Pd  Pd3  1  0.66666700  0.33333300  0.00000000  1.0
  Pd  Pd4  1  0.33333300  0.66666700  0.00000000  1.0
  Pd  Pd5  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb6  1  0.73392281  0.73392281  0.00000000  1.0
  Pb  Pb7  1  0.26607719  0.00000000  0.00000000  1.0
  Pb  Pb8  1  0.00000000  0.26607719  -0.00000000  1.0

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