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PrCu2Pd2Au

高熵材料 HEA

MP-ID: mp-3250910 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
PrCu2Pd2Au
MP-ID
mp-3250910
Elements
4
Sites
6
Density
11.0976
g/cm³
Volume
101.42
ų
Cell a
5.1058
Å
Cell b
5.2116
Å
Cell c
5.2116
Å
α Angle
63.45
°
β Angle
60.67
°
γ Angle
60.67
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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
20.31 4.3719 8.7 (0,1,0)
20.31 4.3719 8.7 (0,0,1)
21.29 4.1741 1.9 (1,1,1)
23.82 3.7361 3.4 (1,1,0)
24.57 3.6239 7.7 (0,1,1)
32.67 2.7407 17.2 (0,1,-1)
34.48 2.6012 49.6 (1,2,1)
34.48 2.6012 24.8 (1,-1,0)
34.48 2.6012 24.8 (1,0,-1)
35.15 2.5529 35.9 (2,1,1)
39.33 2.2910 100.0 (1,-1,1)
39.33 2.2910 33.3 (1,1,-1)
40.82 2.2107 22.8 (0,2,1)
40.82 2.2107 22.8 (0,1,2)
40.94 2.2046 18.3 (2,1,2)
40.94 2.2046 36.6 (2,2,1)
40.94 2.2046 18.3 (2,1,0)
41.30 2.1859 13.4 (0,2,0)
41.30 2.1859 13.4 (0,0,2)
41.34 2.1838 23.1 (1,2,2)
41.34 2.1838 23.1 (1,-1,-1)
43.36 2.0870 17.9 (2,2,2)
43.36 2.0870 17.9 (2,0,0)
54.94 1.6712 2.4 (2,3,2)
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Energy Properties

Formation Energy/atom
-0.54001
eV/atom
Energy/atom
-25.14058
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.1406
eV/atom
Volume/atom
16.90
ų
c/a Ratio
1.0207

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

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
1.1374
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.636%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4370
smaller = more stable mixing
VEC
9.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.444
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahczba

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250910
Reference Citation

The crystal structure and related material properties of PrCu2Pd2Au were obtained from the Materials Project database (MP-ID: mp-3250910, 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_PrCu2Pd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10578965
_cell_length_b   5.21164146
_cell_length_c   5.21164066
_cell_angle_alpha   63.45486387
_cell_angle_beta   60.66959423
_cell_angle_gamma   60.66961672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrCu2Pd2Au
_chemical_formula_sum   'Pr1 Cu2 Pd2 Au1'
_cell_volume   101.42087894
_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
  Pr  Pr0  1  0.99843894  0.00156106  0.00156106  1.0
  Cu  Cu1  1  0.13048965  0.61747579  0.61747579  1.0
  Cu  Cu2  1  0.63456077  0.61747579  0.61747579  1.0
  Pd  Pd3  1  0.62610897  0.62382403  0.12395803  1.0
  Pd  Pd4  1  0.62610897  0.12395803  0.62382403  1.0
  Au  Au5  1  0.23429469  0.26570531  0.26570531  1.0
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