NdCu2HgPt2
High-Entropy Materials HEAMP-ID: mp-3249284 · Space group: Imm2 (#44)
Basic Information
Formula
NdCu2HgPt2
MP-ID
mp-3249284
Elements
4
Sites
6
Density
13.7700
g/cm³
Volume
103.96
ų
Cell a
5.1684
Å
Cell b
5.2511
Å
Cell c
5.2511
Å
α Angle
63.42
°
β Angle
60.52
°
γ Angle
60.52
°
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 |
|---|---|---|---|
| 20.18 | 4.4003 | 10.6 | (0,1,0) |
| 21.07 | 4.2159 | 14.2 | (1,0,0) |
| 23.58 | 3.7728 | 1.7 | (1,1,0) |
| 24.43 | 3.6440 | 19.7 | (0,1,1) |
| 32.44 | 2.7600 | 1.4 | (0,1,-1) |
| 34.21 | 2.6210 | 56.1 | (1,0,-1) |
| 34.71 | 2.5842 | 39.4 | (2,1,1) |
| 39.01 | 2.3092 | 33.3 | (1,-1,1) |
| 39.01 | 2.3092 | 100.0 | (1,2,0) |
| 40.48 | 2.2283 | 42.7 | (2,1,0) |
| 40.57 | 2.2235 | 11.8 | (0,2,1) |
| 40.57 | 2.2235 | 11.8 | (0,1,2) |
| 41.02 | 2.2002 | 18.2 | (0,2,0) |
| 41.02 | 2.2002 | 18.2 | (0,0,2) |
| 41.05 | 2.1986 | 52.9 | (1,-1,-1) |
| 42.90 | 2.1079 | 18.8 | (2,0,0) |
| 42.90 | 2.1079 | 18.8 | (2,2,2) |
| 48.24 | 1.8864 | 2.7 | (2,2,0) |
| 50.06 | 1.8220 | 1.7 | (0,2,2) |
| 51.20 | 1.7840 | 1.0 | (0,2,-1) |
| 53.27 | 1.7197 | 4.7 | (1,0,-2) |
| 54.44 | 1.6855 | 1.6 | (2,0,-1) |
| 54.80 | 1.6752 | 1.8 | (2,-1,1) |
| 54.80 | 1.6752 | 5.3 | (2,1,-1) |
Energy Properties
Formation Energy/atom
-0.61138
eV/atom
Energy/atom
-34.52052
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.5205
eV/atom
Volume/atom
17.33
ų
c/a Ratio
1.0160
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
0.4524
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.462%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3818
smaller = more stable mixing
VEC
9.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.920
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-3249284
Reference Citation
The crystal structure and related material properties of NdCu2HgPt2 were obtained from the Materials Project database (MP-ID: mp-3249284, 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_NdCu2HgPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16836643
_cell_length_b 5.25111021
_cell_length_c 5.25110995
_cell_angle_alpha 63.41851955
_cell_angle_beta 60.51989693
_cell_angle_gamma 60.51990249
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCu2HgPt2
_chemical_formula_sum 'Nd1 Cu2 Hg1 Pt2'
_cell_volume 103.96087262
_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 0.99616656 0.00383344 0.00383344 1.0
Cu Cu1 1 0.12929301 0.61974093 0.61974093 1.0
Cu Cu2 1 0.63122313 0.61974093 0.61974093 1.0
Hg Hg3 1 0.23962049 0.26037951 0.26037951 1.0
Pt Pt4 1 0.62684790 0.62273258 0.12357161 1.0
Pt Pt5 1 0.62684790 0.12357161 0.62273258 1.0
