Basic Information
Formula
ScCuPd2
MP-ID
mp-973133
Elements
3
Sites
4
Density
8.7112
g/cm³
Volume
61.25
ų
Cell a
4.4250
Å
Cell b
4.4245
Å
Cell c
4.4245
Å
α Angle
60.01
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.64 | 3.6128 | 2.0 | (1,0,0) |
| 24.64 | 3.6128 | 2.0 | (0,1,0) |
| 24.64 | 3.6128 | 2.0 | (0,0,1) |
| 24.64 | 3.6127 | 2.0 | (1,1,1) |
| 28.53 | 3.1290 | 25.4 | (1,1,0) |
| 28.53 | 3.1290 | 25.4 | (1,0,1) |
| 28.53 | 3.1282 | 25.4 | (0,1,1) |
| 40.78 | 2.2125 | 100.0 | (0,1,-1) |
| 40.78 | 2.2125 | 100.0 | (2,1,1) |
| 40.79 | 2.2123 | 100.0 | (1,0,-1) |
| 40.79 | 2.2123 | 100.0 | (1,-1,0) |
| 40.79 | 2.2123 | 100.0 | (1,2,1) |
| 40.79 | 2.2122 | 100.0 | (1,1,2) |
| 50.53 | 1.8064 | 5.4 | (2,0,0) |
| 50.53 | 1.8064 | 5.4 | (0,2,0) |
| 50.53 | 1.8064 | 5.4 | (0,0,2) |
| 50.53 | 1.8064 | 5.4 | (2,2,2) |
| 59.04 | 1.5645 | 32.2 | (2,2,0) |
| 59.05 | 1.5645 | 32.2 | (2,0,2) |
| 59.06 | 1.5641 | 32.2 | (0,2,2) |
| 66.86 | 1.3993 | 2.4 | (1,2,-1) |
| 66.86 | 1.3993 | 2.4 | (3,2,1) |
| 66.86 | 1.3993 | 2.4 | (1,-1,2) |
| 66.86 | 1.3993 | 2.4 | (3,1,2) |
Energy Properties
Formation Energy/atom
-0.63032
eV/atom
Energy/atom
-17.67187
eV/atom
Energy above Hull
0.0332
eV/atom
Uncorrected Energy
-17.6719
eV/atom
Volume/atom
15.31
ų
c/a Ratio
0.9999
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
KVRH
127.319
GPa
GVRH
285.597
GPa
Young's Modulus E
490.233
GPa
Poisson Ratio ν
-0.142
Pugh Ratio K/G
0.446
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-4.844
Lame λ
-63.079
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.500
Element Family
4d-TM
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
0.2816
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.985%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3430
smaller = more stable mixing
VEC
8.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-52.400
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973133
Reference Citation
The crystal structure and related material properties of ScCuPd2 were obtained from the Materials Project database (MP-ID: mp-973133, 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_ScCuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42504264
_cell_length_b 4.42452957
_cell_length_c 4.42447855
_cell_angle_alpha 60.00848080
_cell_angle_beta 59.99728277
_cell_angle_gamma 59.99621649
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCuPd2
_chemical_formula_sum 'Sc1 Cu1 Pd2'
_cell_volume 61.25452049
_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
Sc Sc0 1 0.74999822 0.75000063 0.75000111 1.0
Cu Cu1 1 0.25000170 0.25000017 0.24999648 1.0
Pd Pd2 1 0.00000001 0.99999633 0.00000169 1.0
Pd Pd3 1 0.49999806 0.50000187 0.50000173 1.0
