NdZn2CdPt2
High-Entropy Materials HEAMP-ID: mp-3249855 · Space group: Imm2 (#44)
Basic Information
Formula
NdZn2CdPt2
MP-ID
mp-3249855
Elements
4
Sites
6
Density
11.9567
g/cm³
Volume
108.00
ų
Cell a
5.2701
Å
Cell b
5.3132
Å
Cell c
5.3132
Å
α Angle
63.26
°
β Angle
60.27
°
γ Angle
60.27
°
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 |
|---|---|---|---|
| 19.99 | 4.4417 | 1.4 | (0,1,0) |
| 20.73 | 4.2839 | 29.7 | (1,0,0) |
| 24.20 | 3.6774 | 14.9 | (0,1,1) |
| 33.80 | 2.6523 | 15.0 | (1,0,-1) |
| 33.80 | 2.6523 | 15.0 | (1,-1,0) |
| 34.02 | 2.6351 | 27.2 | (2,1,1) |
| 38.54 | 2.3357 | 100.0 | (1,1,-1) |
| 39.78 | 2.2663 | 30.4 | (2,1,0) |
| 40.19 | 2.2440 | 14.6 | (0,2,1) |
| 40.59 | 2.2229 | 43.3 | (1,-1,-1) |
| 40.62 | 2.2208 | 37.5 | (0,2,0) |
| 42.19 | 2.1419 | 33.4 | (2,0,0) |
| 47.49 | 1.9145 | 6.2 | (2,2,0) |
| 49.58 | 1.8387 | 2.9 | (0,2,2) |
| 52.68 | 1.7376 | 2.6 | (1,0,-2) |
| 52.68 | 1.7376 | 2.6 | (1,-2,0) |
| 53.64 | 1.7086 | 2.6 | (3,1,1) |
| 54.00 | 1.6982 | 7.3 | (2,1,-1) |
| 58.34 | 1.5816 | 6.1 | (1,1,-2) |
| 60.31 | 1.5347 | 5.4 | (0,1,3) |
| 60.31 | 1.5347 | 5.4 | (0,3,1) |
| 60.75 | 1.5246 | 5.4 | (3,1,0) |
| 62.46 | 1.4869 | 7.8 | (2,2,-1) |
| 62.76 | 1.4806 | 1.9 | (0,0,3) |
Energy Properties
Formation Energy/atom
-0.75731
eV/atom
Energy/atom
-29.14392
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.1439
eV/atom
Volume/atom
18.00
ų
c/a Ratio
1.0082
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
Zn · 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
0.3886
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.188%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3982
smaller = more stable mixing
VEC
9.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.894
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-3249855
Reference Citation
The crystal structure and related material properties of NdZn2CdPt2 were obtained from the Materials Project database (MP-ID: mp-3249855, 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_NdZn2CdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27010104
_cell_length_b 5.31320432
_cell_length_c 5.31320466
_cell_angle_alpha 63.25727286
_cell_angle_beta 60.26800374
_cell_angle_gamma 60.26800033
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZn2CdPt2
_chemical_formula_sum 'Nd1 Zn2 Cd1 Pt2'
_cell_volume 107.99823942
_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 0.25461771 0.24538229 0.24538229 1.0
Zn Zn1 1 0.12110820 0.62981129 0.62981129 1.0
Zn Zn2 1 0.61926922 0.62981129 0.62981129 1.0
Cd Cd3 1 0.00535962 0.99464038 0.99464038 1.0
Pt Pt4 1 0.62482312 0.62684469 0.12351107 1.0
Pt Pt5 1 0.62482312 0.12351107 0.62684469 1.0
