Basic Information
Formula
Pr2CuRu
MP-ID
mp-861588
Elements
3
Sites
4
Density
8.0588
g/cm³
Volume
91.99
ų
Cell a
5.0670
Å
Cell b
5.0670
Å
Cell c
5.0670
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.48 | 4.1372 | 1.4 | (1,1,1) |
| 24.85 | 3.5829 | 7.2 | (1,1,0) |
| 35.43 | 2.5335 | 100.0 | (2,1,1) |
| 43.76 | 2.0686 | 2.2 | (2,2,2) |
| 50.98 | 1.7915 | 17.5 | (2,2,0) |
| 57.52 | 1.6023 | 3.1 | (3,2,1) |
| 63.61 | 1.4627 | 35.4 | (3,3,2) |
| 74.97 | 1.2668 | 10.8 | (4,2,2) |
| 80.41 | 1.1943 | 1.6 | (4,3,3) |
| 85.75 | 1.1330 | 15.5 | (4,3,1) |
Energy Properties
Formation Energy/atom
-0.13750
eV/atom
Energy/atom
-23.90731
eV/atom
Energy above Hull
0.0413
eV/atom
Uncorrected Energy
-5.8689
eV/atom
Volume/atom
23.00
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
KVRH
78.771
GPa
GVRH
27.350
GPa
Young's Modulus E
73.539
GPa
Poisson Ratio ν
0.344
Pugh Ratio K/G
2.880
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.028
Lame λ
60.538
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
3.9399
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.141%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4721
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-861588
Reference Citation
The crystal structure and related material properties of Pr2CuRu were obtained from the Materials Project database (MP-ID: mp-861588, 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_Pr2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06698153
_cell_length_b 5.06698153
_cell_length_c 5.06698153
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CuRu
_chemical_formula_sum 'Pr2 Cu1 Ru1'
_cell_volume 91.98837899
_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 0.75000000 0.75000000 0.75000000 1.0
Pr Pr1 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1.0
