Basic Information
Formula
PrCuPb
MP-ID
mp-1018900
Elements
3
Sites
6
Density
9.1634
g/cm³
Volume
149.19
ų
Cell a
4.6183
Å
Cell b
4.6203
Å
Cell c
8.0725
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.99
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.02 | 4.0362 | 26.4 | (0,0,0,2) |
| 24.83 | 3.5855 | 31.0 | (0,1,-1,1) |
| 24.84 | 3.5842 | 30.9 | (1,-1,0,1) |
| 24.84 | 3.5842 | 30.9 | (1,0,-1,1) |
| 31.48 | 2.8418 | 100.0 | (0,1,-1,2) |
| 31.49 | 2.8412 | 99.9 | (1,-1,0,2) |
| 31.49 | 2.8412 | 99.9 | (1,0,-1,2) |
| 38.99 | 2.3102 | 62.6 | (1,-2,1,0) |
| 38.99 | 2.3102 | 62.6 | (1,1,-2,0) |
| 39.01 | 2.3091 | 62.6 | (2,-1,-1,0) |
| 40.39 | 2.2330 | 9.2 | (0,1,-1,3) |
| 40.40 | 2.2327 | 18.4 | (1,0,-1,3) |
| 44.92 | 2.0181 | 42.0 | (0,0,0,4) |
| 45.23 | 2.0050 | 16.9 | (1,1,-2,2) |
| 45.24 | 2.0043 | 8.4 | (2,-1,-1,2) |
| 46.77 | 1.9422 | 6.2 | (0,2,-2,1) |
| 46.79 | 1.9414 | 6.2 | (2,-2,0,1) |
| 46.79 | 1.9414 | 6.2 | (2,0,-2,1) |
| 50.94 | 1.7927 | 26.0 | (0,2,-2,2) |
| 50.96 | 1.7921 | 26.0 | (2,-2,0,2) |
| 50.96 | 1.7921 | 26.0 | (2,0,-2,2) |
| 57.39 | 1.6057 | 3.5 | (0,2,-2,3) |
| 57.41 | 1.6052 | 7.0 | (2,0,-2,3) |
| 60.96 | 1.5199 | 67.4 | (1,1,-2,4) |
Energy Properties
Formation Energy/atom
-0.48101
eV/atom
Energy/atom
-32.65964
eV/atom
Energy above Hull
0.0071
eV/atom
Uncorrected Energy
-32.6596
eV/atom
Volume/atom
24.87
ų
c/a Ratio
1.7479
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
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
3.6154
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.277%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4964
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.667
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018900
Reference Citation
The crystal structure and related material properties of PrCuPb were obtained from the Materials Project database (MP-ID: mp-1018900, 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_PrCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61828011
_cell_length_b 4.62032047
_cell_length_c 8.07246077
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98540009
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuPb
_chemical_formula_sum 'Pr2 Cu2 Pb2'
_cell_volume 149.19450198
_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
Pr Pr0 1 -0.00000000 -0.00000000 0.50000000 1.0
Pr Pr1 1 -0.00000000 -0.00000000 -0.00000000 1.0
Cu Cu2 1 0.33323868 0.66647736 0.25000000 1.0
Cu Cu3 1 0.66676132 0.33352264 0.75000000 1.0
Pb Pb4 1 0.33335143 0.66670285 0.75000000 1.0
Pb Pb5 1 0.66664857 0.33329715 0.25000000 1.0
