Er2Pd2Pb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31090 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Er2Pd2Pb

MP-ID

mp-31090

Elements

Sites

Density

11.5095

g/cm³

Volume

217.73

Å³

Cell a

3.5918

Cell b

7.7857

Cell c

7.7857

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
24.79	3.5918	1.7	(1,0,0)
25.58	3.4819	5.9	(0,2,1)
29.70	3.0082	15.3	(1,1,1)
32.53	2.7527	18.8	(0,2,2)
33.96	2.6398	53.9	(1,2,0)
35.92	2.5000	100.0	(1,2,1)
36.49	2.4621	67.5	(0,3,1)
41.32	2.1849	2.5	(1,2,2)
41.83	2.1594	6.1	(0,3,2)
44.62	2.0308	8.5	(1,3,1)
46.67	1.9464	1.6	(0,4,0)
48.19	1.8883	9.5	(0,4,1)
49.24	1.8507	4.3	(1,3,2)
49.68	1.8351	3.4	(0,3,3)
50.84	1.7959	16.7	(2,0,0)
52.57	1.7409	8.5	(0,4,2)
53.55	1.7113	1.7	(1,4,0)
54.93	1.6714	13.4	(1,4,1)
56.30	1.6342	15.9	(1,3,3)
57.76	1.5961	1.4	(2,2,1)
58.96	1.5666	2.8	(1,4,2)
60.65	1.5269	3.3	(0,5,1)
61.67	1.5041	6.2	(2,2,2)
64.19	1.4509	26.3	(2,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.84540

eV/atom

Energy/atom

-5.48697

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.9274

eV/atom

Volume/atom

21.77

Å³

c/a Ratio

2.1676

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 · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

10.0176

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.650%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4938

smaller = more stable mixing

VEC

9.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.376

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Er-rich Multi-Component

Matrix Element

Er · 0.400

Related Tasks

Related computation task IDs (5)

aaadmwzq aaadslub aaaemuit aaaetzor aaafcfvo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31090

Reference Citation

The crystal structure and related material properties of Er2Pd2Pb were obtained from the Materials Project database (MP-ID: mp-31090, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Er2Pd2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59183987
_cell_length_b   7.78571382
_cell_length_c   7.78571382
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Pd2Pb
_chemical_formula_sum   'Er4 Pd4 Pb2'
_cell_volume   217.72777750
_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
  Er  Er0  1  0.50000000  0.17065899  0.67065899  1.0
  Er  Er1  1  0.50000000  0.32934101  0.17065899  1.0
  Er  Er2  1  0.50000000  0.67065899  0.82934101  1.0
  Er  Er3  1  0.50000000  0.82934101  0.32934101  1.0
  Pd  Pd4  1  0.00000000  0.12559853  0.37440047  1.0
  Pd  Pd5  1  0.00000000  0.62559853  0.12559853  1.0
  Pd  Pd6  1  -0.00000000  0.87440147  0.62559853  1.0
  Pd  Pd7  1  -0.00000000  0.37440047  0.87440147  1.0
  Pb  Pb8  1  0.00000000  0.00000000  -0.00000000  1.0
  Pb  Pb9  1  -0.00000000  0.50000000  0.50000000  1.0

Get direct link