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NdZn2AgPt2

High-Entropy Materials HEA

MP-ID: mp-3245142 · Space group: Imm2 (#44)

Basic Information

Formula
NdZn2AgPt2
MP-ID
mp-3245142
Elements
4
Sites
6
Density
12.1282
g/cm³
Volume
105.85
ų
Cell a
5.2587
Å
Cell b
5.2587
Å
Cell c
5.5654
Å
α Angle
58.05
°
β Angle
58.05
°
γ Angle
60.46
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.84 4.2624 40.0 (1,0,0)
24.79 3.5918 19.7 (1,1,0)
33.86 2.6476 36.6 (1,-1,0)
34.20 2.6219 9.5 (1,0,-1)
34.20 2.6219 19.1 (0,1,-1)
34.20 2.6219 9.5 (1,2,1)
38.64 2.3301 33.3 (0,1,2)
38.64 2.3301 100.0 (1,0,2)
39.73 2.2685 20.1 (1,-1,-1)
39.73 2.2685 20.1 (1,-1,1)
41.03 2.1998 24.2 (0,0,2)
41.03 2.1998 24.2 (2,2,2)
41.03 2.1996 18.5 (1,1,-1)
41.38 2.1818 26.9 (2,1,0)
41.38 2.1818 26.9 (1,2,0)
42.41 2.1312 22.4 (2,0,0)
42.41 2.1312 22.4 (0,2,0)
47.40 1.9181 8.6 (2,0,2)
50.84 1.7959 3.9 (2,2,0)
53.36 1.7170 1.8 (1,0,-2)
53.36 1.7170 1.8 (0,1,-2)
53.36 1.7170 3.6 (3,2,2)
53.46 1.7141 1.8 (2,-1,0)
53.46 1.7141 1.8 (1,-2,0)
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Energy Properties

Formation Energy/atom
-0.72708
eV/atom
Energy/atom
-29.32217
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.3222
eV/atom
Volume/atom
17.64
ų
c/a Ratio
-

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
0.3688
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.237%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3991
smaller = more stable mixing
VEC
9.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-39.968
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-3245142
Reference Citation

The crystal structure and related material properties of NdZn2AgPt2 were obtained from the Materials Project database (MP-ID: mp-3245142, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NdZn2AgPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25872343
_cell_length_b   5.25872264
_cell_length_c   5.56536727
_cell_angle_alpha   58.05157837
_cell_angle_beta   58.05158377
_cell_angle_gamma   60.45913574
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdZn2AgPt2
_chemical_formula_sum   'Nd1 Zn2 Ag1 Pt2'
_cell_volume   105.84929341
_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  0.25630953  0.25630953  0.24369047  1.0
  Zn  Zn1  1  0.61438176  0.12001446  0.63280289  1.0
  Zn  Zn2  1  0.12001446  0.61438176  0.63280289  1.0
  Ag  Ag3  1  0.01012392  0.01012392  0.98987608  1.0
  Pt  Pt4  1  0.62458617  0.62458617  0.62656156  1.0
  Pt  Pt5  1  0.62458617  0.62458617  0.12426811  1.0
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