ErPdPb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079880 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ErPdPb

MP-ID

mp-1079880

Elements

Sites

Density

11.9860

g/cm³

Volume

199.86

Å³

Cell a

7.7059

Cell b

7.7059

Cell c

3.8865

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
13.27	6.6735	2.0	(1,0,-1,0)
22.88	3.8865	3.1	(0,0,0,1)
23.08	3.8530	4.7	(2,-1,-1,0)
32.73	2.7362	100.0	(2,-1,-1,1)
35.46	2.5317	57.6	(2,0,-2,1)
35.59	2.5224	44.9	(3,-1,-2,0)
40.55	2.2245	36.9	(3,0,-3,0)
42.74	2.1158	20.3	(3,-1,-2,1)
46.75	1.9432	19.8	(0,0,0,2)
47.07	1.9306	1.8	(3,0,-3,1)
49.23	1.8509	9.1	(4,-1,-3,0)
52.76	1.7350	1.2	(2,-1,-1,2)
53.06	1.7261	2.1	(2,2,-4,1)
53.06	1.7261	4.2	(4,-2,-2,1)
54.95	1.6711	6.2	(4,-1,-3,1)
54.95	1.6711	3.1	(4,-3,-1,1)
55.04	1.6684	2.8	(4,0,-4,0)
55.04	1.6684	1.4	(4,-4,0,0)
60.11	1.5394	20.2	(3,-1,-2,2)
60.38	1.5331	4.1	(4,0,-4,1)
60.38	1.5331	2.0	(4,-4,0,1)
60.47	1.5310	4.7	(5,-2,-3,0)
63.58	1.4635	19.6	(3,0,-3,2)
63.93	1.4563	1.4	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.71359

eV/atom

Energy/atom

-5.20034

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.5161

eV/atom

Volume/atom

22.21

Å³

c/a Ratio

0.5044

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

Er · 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

6.7378

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.035%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4861

smaller = more stable mixing

VEC

8.667

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

Er-rich Multi-Component

Matrix Element

Er · 0.333

Related Tasks

Related computation task IDs (5)

aaadneko aaadsqwt aaaemkhv aaaeuarb aaafcpnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079880

Reference Citation

The crystal structure and related material properties of ErPdPb were obtained from the Materials Project database (MP-ID: mp-1079880, 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_ErPdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.70591557
_cell_length_b   7.70591557
_cell_length_c   3.88644501
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999239
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErPdPb
_chemical_formula_sum   'Er3 Pd3 Pb3'
_cell_volume   199.86267015
_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
  Er  Er0  1  0.40006716  0.40006716  0.50000000  1.0
  Er  Er1  1  0.59993284  0.00000000  0.50000000  1.0
  Er  Er2  1  0.00000000  0.59993284  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  0.73307362  0.73307362  0.00000000  1.0
  Pb  Pb7  1  0.26692638  -0.00000000  -0.00000000  1.0
  Pb  Pb8  1  -0.00000000  0.26692638  -0.00000000  1.0

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