ErPbAu
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-30377 · Space group: F-43m (#216)
Basic Information
Formula
ErPbAu
MP-ID
mp-30377
Elements
3
Sites
3
Density
12.3796
g/cm³
Volume
76.65
ų
Cell a
4.7680
Å
Cell b
4.7680
Å
Cell c
4.7680
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.84 | 3.8931 | 29.7 | (1,1,1) |
| 26.44 | 3.3715 | 11.5 | (1,1,0) |
| 37.73 | 2.3840 | 100.0 | (2,1,1) |
| 44.57 | 2.0331 | 16.0 | (2,2,1) |
| 46.66 | 1.9465 | 2.5 | (2,0,0) |
| 54.43 | 1.6858 | 17.6 | (2,2,0) |
| 59.78 | 1.5470 | 5.1 | (3,2,2) |
| 59.78 | 1.5470 | 1.7 | (1,0,-2) |
| 61.50 | 1.5078 | 1.1 | (3,2,1) |
| 61.50 | 1.5078 | 3.4 | (3,1,2) |
| 68.12 | 1.3764 | 3.0 | (3,3,2) |
| 68.12 | 1.3764 | 33.3 | (3,2,3) |
| 72.89 | 1.2977 | 2.6 | (3,3,1) |
| 72.89 | 1.2977 | 2.6 | (3,0,0) |
| 80.59 | 1.1920 | 3.9 | (4,2,2) |
| 80.59 | 1.1920 | 7.8 | (2,2,4) |
| 85.12 | 1.1398 | 1.3 | (4,3,2) |
| 85.12 | 1.1398 | 3.8 | (4,1,2) |
| 86.62 | 1.1238 | 1.4 | (3,3,4) |
Energy Properties
Formation Energy/atom
-0.65780
eV/atom
Energy/atom
-4.50921
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-47.7313
eV/atom
Volume/atom
25.55
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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 · 0.333
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
4.5084
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.875%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5698
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.525
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Er-rich Multi-Component
Matrix Element
Er · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30377
Reference Citation
The crystal structure and related material properties of ErPbAu were obtained from the Materials Project database (MP-ID: mp-30377, 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_ErPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76802876
_cell_length_b 4.76802880
_cell_length_c 4.76802835
_cell_angle_alpha 59.99999615
_cell_angle_beta 59.99999584
_cell_angle_gamma 59.99999341
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPbAu
_chemical_formula_sum 'Er1 Pb1 Au1'
_cell_volume 76.64812229
_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 0.50000000 0.50000000 0.50000000 1.0
Pb Pb1 1 0.00000000 0.00000000 -0.00000000 1.0
Au Au2 1 0.25000000 0.25000000 0.25000000 1.0
