NdCu2AgPt2
High-Entropy Materials HEAMP-ID: mp-3248495 · Space group: Imm2 (#44)
Basic Information
Formula
NdCu2AgPt2
MP-ID
mp-3248495
Elements
4
Sites
6
Density
12.6046
g/cm³
Volume
101.36
ų
Cell a
5.0957
Å
Cell b
5.2115
Å
Cell c
5.2115
Å
α Angle
63.53
°
β Angle
60.73
°
γ Angle
60.73
°
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 |
|---|---|---|---|
| 20.30 | 4.3752 | 1.3 | (0,1,0) |
| 21.31 | 4.1690 | 28.8 | (1,0,0) |
| 24.56 | 3.6252 | 17.1 | (0,1,1) |
| 34.48 | 2.6009 | 29.1 | (1,0,-1) |
| 35.22 | 2.5479 | 26.2 | (2,1,1) |
| 39.31 | 2.2917 | 100.0 | (1,1,-1) |
| 40.80 | 2.2117 | 15.1 | (0,2,1) |
| 40.99 | 2.2017 | 27.3 | (2,1,0) |
| 41.27 | 2.1876 | 35.5 | (0,2,0) |
| 41.35 | 2.1836 | 40.8 | (1,-1,-1) |
| 43.41 | 2.0845 | 33.0 | (2,0,0) |
| 48.78 | 1.8669 | 3.0 | (2,2,0) |
| 48.78 | 1.8669 | 3.0 | (2,0,2) |
| 50.34 | 1.8126 | 3.0 | (0,2,2) |
| 53.64 | 1.7085 | 4.5 | (1,0,-2) |
| 53.64 | 1.7085 | 1.5 | (1,1,3) |
| 55.35 | 1.6598 | 3.4 | (2,1,-1) |
| 55.35 | 1.6598 | 3.4 | (2,-1,1) |
| 55.57 | 1.6538 | 2.4 | (3,1,1) |
| 59.44 | 1.5550 | 4.4 | (1,3,0) |
| 59.44 | 1.5550 | 1.5 | (1,0,3) |
| 61.30 | 1.5123 | 5.4 | (0,3,1) |
| 61.30 | 1.5123 | 5.4 | (0,1,3) |
| 62.74 | 1.4810 | 2.5 | (3,1,0) |
Energy Properties
Formation Energy/atom
-0.61919
eV/atom
Energy/atom
-29.85967
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.8597
eV/atom
Volume/atom
16.89
ų
c/a Ratio
1.0227
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 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
0.4840
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.442%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3802
smaller = more stable mixing
VEC
9.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.519
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3248495
Reference Citation
The crystal structure and related material properties of NdCu2AgPt2 were obtained from the Materials Project database (MP-ID: mp-3248495, 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_NdCu2AgPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09571314
_cell_length_b 5.21149309
_cell_length_c 5.21149256
_cell_angle_alpha 63.52763271
_cell_angle_beta 60.73223179
_cell_angle_gamma 60.73222367
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCu2AgPt2
_chemical_formula_sum 'Nd1 Cu2 Ag1 Pt2'
_cell_volume 101.35709529
_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
Nd Nd0 1 0.99679221 0.00320779 0.00320779 1.0
Cu Cu1 1 0.13023962 0.61880327 0.61880327 1.0
Cu Cu2 1 0.63215284 0.61880327 0.61880327 1.0
Ag Ag3 1 0.23822667 0.26177333 0.26177333 1.0
Pt Pt4 1 0.62629433 0.62290185 0.12450948 1.0
Pt Pt5 1 0.62629433 0.12450948 0.62290185 1.0
