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Nd4ZnCuSi6

High-Entropy Materials HEA

MP-ID: mp-3246091 · Space group: Fmm2 (#42)

Basic Information

Formula
Nd4ZnCuSi6
MP-ID
mp-3246091
Elements
4
Sites
12
Density
5.9409
g/cm³
Volume
244.41
ų
Cell a
8.2263
Å
Cell b
8.0976
Å
Cell c
5.9095
Å
α Angle
69.94
°
β Angle
67.62
°
γ Angle
42.44
°
Space Group
Fmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.30 5.4373 1.1 (1,0,0)
20.64 4.3026 9.5 (1,0,1)
24.30 3.6635 3.4 (1,1,-1)
25.39 3.5076 15.9 (1,0,-1)
25.39 3.5076 15.9 (1,2,1)
25.41 3.5057 15.7 (2,2,0)
32.95 2.7187 100.0 (2,0,0)
32.96 2.7178 50.2 (1,2,-1)
42.00 2.1513 18.6 (2,0,2)
44.74 2.0255 15.5 (0,2,2)
44.77 2.0244 15.5 (3,2,-1)
44.77 2.0244 15.5 (3,4,1)
49.72 1.8339 10.5 (3,0,1)
49.73 1.8336 5.2 (0,2,-2)
49.75 1.8326 2.2 (1,2,3)
49.78 1.8318 2.2 (2,2,-2)
49.78 1.8318 2.2 (2,4,0)
52.15 1.7538 4.6 (2,0,-2)
52.18 1.7529 2.3 (4,4,0)
56.68 1.6241 15.7 (3,0,-1)
56.68 1.6241 5.2 (3,4,3)
56.71 1.6233 10.4 (3,4,-1)
63.04 1.4747 10.9 (2,2,4)
63.06 1.4743 10.9 (1,2,-3)
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Energy Properties

Formation Energy/atom
-0.78506
eV/atom
Energy/atom
-16.62440
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.6244
eV/atom
Volume/atom
20.37
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
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1269
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3693
J/mol·K
Ω Parameter
0.3924
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.711%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3501
smaller = more stable mixing
VEC
4.917
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.543
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8129
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3246091
Reference Citation

The crystal structure and related material properties of Nd4ZnCuSi6 were obtained from the Materials Project database (MP-ID: mp-3246091, 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_Nd4ZnCuSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22630266
_cell_length_b   8.09754979
_cell_length_c   5.90951947
_cell_angle_alpha   69.94421499
_cell_angle_beta   67.61668595
_cell_angle_gamma   42.43911266
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4ZnCuSi6
_chemical_formula_sum   'Nd4 Zn1 Cu1 Si6'
_cell_volume   244.41184081
_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  0.75032377  0.75032377  0.74967623  1.0
  Nd  Nd1  1  0.75492228  0.24440988  0.75559012  1.0
  Nd  Nd2  1  0.25032377  0.25032377  0.24967623  1.0
  Nd  Nd3  1  0.24440988  0.75492228  0.24507772  1.0
  Zn  Zn4  1  0.66618947  0.66618947  0.33381053  1.0
  Cu  Cu5  1  0.33369602  0.33369602  0.66630398  1.0
  Si  Si6  1  0.83332082  0.33174423  0.16667918  1.0
  Si  Si7  1  0.65700346  0.17259130  0.34299654  1.0
  Si  Si8  1  0.17259130  0.65700346  0.82740870  1.0
  Si  Si9  1  0.33174423  0.83332082  0.66825577  1.0
  Si  Si10  1  0.17070225  0.17070225  0.82929775  1.0
  Si  Si11  1  0.83477174  0.83477174  0.16522826  1.0
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