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HEAS Data Platform · Materials Science Database

Er2CuNiPb

High-Entropy Materials HEA

MP-ID: mp-3248971 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula
Er2CuNiPb
MP-ID
mp-3248971
Elements
4
Sites
5
Density
10.7275
g/cm³
Volume
102.78
ų
Cell a
7.1939
Å
Cell b
7.1939
Å
Cell c
3.4825
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
145.23
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
28.49 3.1334 56.0 (2,-1,0)
28.74 3.1057 7.6 (1,-1,1)
33.76 2.6549 100.0 (1,0,1)
36.76 2.4447 63.1 (2,-2,1)
38.65 2.3293 10.9 (2,-1,1)
38.92 2.3142 33.9 (3,-2,0)
39.37 2.2885 11.5 (3,-3,0)
42.04 2.1494 29.7 (1,1,0)
47.15 1.9275 4.6 (3,-2,1)
47.15 1.9275 4.6 (2,-3,1)
51.19 1.7845 2.2 (4,-3,0)
51.19 1.7845 2.2 (3,-4,0)
51.72 1.7674 3.4 (2,0,1)
52.56 1.7412 15.4 (0,0,2)
53.38 1.7163 4.8 (4,-4,0)
57.06 1.6142 35.6 (3,-1,1)
58.08 1.5882 17.4 (4,-3,1)
58.95 1.5667 3.6 (4,-2,0)
58.95 1.5667 3.6 (2,-4,0)
60.86 1.5220 7.0 (2,-1,2)
60.86 1.5220 7.0 (1,-2,2)
64.85 1.4378 1.4 (5,-4,0)
64.85 1.4378 1.4 (4,-5,0)
67.29 1.3914 13.3 (3,-2,2)
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Energy Properties

Formation Energy/atom
-0.49770
eV/atom
Energy/atom
-29.89060
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.8906
eV/atom
Volume/atom
20.56
ų
c/a Ratio
0.4841

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
3.4208
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.469%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4246
smaller = more stable mixing
VEC
9.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.721
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcwel

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3248971
Reference Citation

The crystal structure and related material properties of Er2CuNiPb were obtained from the Materials Project database (MP-ID: mp-3248971, 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
Raw CIF Data 
# generated using pymatgen
data_Er2CuNiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19393775
_cell_length_b   7.19393734
_cell_length_c   3.48245160
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.23154336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2CuNiPb
_chemical_formula_sum   'Er2 Cu1 Ni1 Pb1'
_cell_volume   102.77616252
_cell_formula_units_Z   1
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  0.63649846  0.36350154  0.50000000  1.0
  Er  Er1  1  0.35959142  0.64040858  0.50000000  1.0
  Cu  Cu2  1  0.79583152  0.20416848  0.00000000  1.0
  Ni  Ni3  1  0.20611137  0.79388863  0.00000000  1.0
  Pb  Pb4  1  0.00196823  0.99803177  0.00000000  1.0
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