PrCd(NiPt)2
High-Entropy Materials HEAMP-ID: mp-3247686 · Space group: Imm2 (#44)
Basic Information
Formula
PrCd(NiPt)2
MP-ID
mp-3247686
Elements
4
Sites
6
Density
12.4881
g/cm³
Volume
101.17
ų
Cell a
5.1300
Å
Cell b
5.2100
Å
Cell c
5.2100
Å
α Angle
62.80
°
β Angle
60.51
°
γ Angle
60.51
°
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.42 | 4.3490 | 1.7 | (0,1,0) |
| 20.42 | 4.3490 | 1.7 | (0,0,1) |
| 21.20 | 4.1906 | 57.0 | (1,0,0) |
| 23.86 | 3.7287 | 1.1 | (1,1,0) |
| 24.51 | 3.6326 | 38.2 | (0,1,1) |
| 34.47 | 2.6020 | 29.4 | (1,-1,0) |
| 34.47 | 2.6020 | 29.4 | (1,0,-1) |
| 34.98 | 2.5650 | 55.6 | (2,1,1) |
| 39.56 | 2.2783 | 100.0 | (1,-1,1) |
| 39.56 | 2.2783 | 100.0 | (1,0,2) |
| 40.80 | 2.2117 | 15.0 | (0,2,1) |
| 40.80 | 2.2117 | 15.0 | (0,1,2) |
| 40.84 | 2.2094 | 52.4 | (2,1,0) |
| 41.22 | 2.1900 | 41.0 | (1,-1,-1) |
| 41.22 | 2.1900 | 41.0 | (1,2,2) |
| 41.53 | 2.1745 | 33.3 | (0,2,0) |
| 41.53 | 2.1745 | 33.3 | (0,0,2) |
| 43.18 | 2.0953 | 67.3 | (2,0,0) |
| 48.85 | 1.8644 | 5.6 | (2,0,2) |
| 48.85 | 1.8644 | 5.6 | (2,2,0) |
| 50.23 | 1.8163 | 5.3 | (0,2,2) |
| 53.78 | 1.7045 | 6.4 | (1,-2,0) |
| 53.78 | 1.7045 | 6.4 | (1,0,-2) |
| 55.18 | 1.6645 | 4.8 | (3,1,1) |
Energy Properties
Formation Energy/atom
-0.61305
eV/atom
Energy/atom
-30.02102
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.0210
eV/atom
Volume/atom
16.86
ų
c/a Ratio
1.0156
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6938
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.006860
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
3.6685
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.432%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3914
smaller = more stable mixing
VEC
9.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.691
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3247686
Reference Citation
The crystal structure and related material properties of PrCd(NiPt)2 were obtained from the Materials Project database (MP-ID: mp-3247686, 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_PrCd(NiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12996746
_cell_length_b 5.20996691
_cell_length_c 5.20996619
_cell_angle_alpha 62.80401384
_cell_angle_beta 60.50665112
_cell_angle_gamma 60.50665992
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCd(NiPt)2
_chemical_formula_sum 'Pr1 Cd1 Ni2 Pt2'
_cell_volume 101.17290566
_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 0.24822574 0.25177426 0.25177426 1.0
Cd Cd1 1 0.00865420 0.99134580 0.99134580 1.0
Ni Ni2 1 0.12062774 0.62895682 0.62895682 1.0
Ni Ni3 1 0.62145762 0.62895682 0.62895682 1.0
Pt Pt4 1 0.62551735 0.62620519 0.12276111 1.0
Pt Pt5 1 0.62551735 0.12276111 0.62620519 1.0
