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Nd2Al3Si2Pt3

High-Entropy Materials HEA

MP-ID: mp-3297729 · Space group: Ibam (#72)

Basic Information

Formula
Nd2Al3Si2Pt3
MP-ID
mp-3297729
Elements
4
Sites
20
Density
9.0945
g/cm³
Volume
369.14
ų
Cell a
8.4010
Å
Cell b
8.4010
Å
Cell c
8.4010
Å
α Angle
137.79
°
β Angle
103.31
°
γ Angle
91.66
°
Space Group
Ibam
Point Group
mmm
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
15.14 5.8535 9.2 (1,1,-1)
22.85 3.8924 13.0 (0,2,-2)
23.78 3.7416 37.9 (1,-2,1)
24.36 3.6546 43.6 (1,2,-2)
26.76 3.3309 34.0 (1,-2,2)
29.53 3.0251 23.0 (1,-1,-1)
30.54 2.9267 20.3 (2,2,-2)
31.73 2.8197 39.1 (2,-1,-1)
32.25 2.7756 2.7 (1,2,-3)
32.25 2.7756 8.0 (0,3,-2)
33.34 2.6874 6.2 (2,0,-2)
33.45 2.6789 100.0 (1,-3,2)
34.27 2.6163 52.3 (2,-2,0)
34.42 2.6059 1.2 (2,-2,2)
35.17 2.5519 48.2 (1,3,-3)
37.66 2.3886 5.3 (3,-1,-1)
37.79 2.3806 3.3 (1,-3,3)
39.44 2.2845 9.4 (2,3,-3)
43.00 2.1034 78.3 (3,1,-3)
44.13 2.0524 5.7 (2,-3,3)
45.01 2.0140 5.5 (2,3,-4)
45.01 2.0140 5.5 (4,1,-2)
45.97 1.9743 11.7 (3,-3,1)
46.08 1.9696 19.6 (1,2,-4)
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Energy Properties

Formation Energy/atom
-1.15498
eV/atom
Energy/atom
-26.25928
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.2593
eV/atom
Volume/atom
18.46
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
0.0007
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
Al · 0.300
Element Family
PostTransition-Noble
Solute Fraction
0.700
Interstitial Fraction
0.200

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3662
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.3582
J/mol·K
Ω Parameter
0.3279
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.247%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4104
smaller = more stable mixing
VEC
5.300
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-51.582
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9855
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297729
Reference Citation

The crystal structure and related material properties of Nd2Al3Si2Pt3 were obtained from the Materials Project database (MP-ID: mp-3297729, 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_Nd2Al3Si2Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.40095047
_cell_length_b   8.40095100
_cell_length_c   8.40095116
_cell_angle_alpha   137.78872952
_cell_angle_beta   103.31360054
_cell_angle_gamma   91.66450040
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Al3Si2Pt3
_chemical_formula_sum   'Nd4 Al6 Si4 Pt6'
_cell_volume   369.13902389
_cell_formula_units_Z   2
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  0.87237896  0.62899924  0.24338072  1.0
  Nd  Nd1  1  0.12762104  0.37100076  0.75661928  1.0
  Nd  Nd2  1  0.38561753  0.12899924  0.25661928  1.0
  Nd  Nd3  1  0.61438247  0.87100076  0.74338072  1.0
  Al  Al4  1  0.50000000  0.75000000  0.25000000  1.0
  Al  Al5  1  0.50000000  0.25000000  0.75000000  1.0
  Al  Al6  1  0.24144986  0.99144986  0.75000000  1.0
  Al  Al7  1  0.75855014  0.50855014  0.75000000  1.0
  Al  Al8  1  0.75855014  0.00855014  0.25000000  1.0
  Al  Al9  1  0.24144986  0.49144986  0.25000000  1.0
  Si  Si10  1  0.03200322  0.88936458  0.14263964  1.0
  Si  Si11  1  0.96799678  0.11063542  0.85736036  1.0
  Si  Si12  1  0.74672494  0.38936458  0.35736036  1.0
  Si  Si13  1  0.25327506  0.61063542  0.64263964  1.0
  Pt  Pt14  1  0.00000000  0.75000000  0.75000000  1.0
  Pt  Pt15  1  0.00000000  0.25000000  0.25000000  1.0
  Pt  Pt16  1  0.24033236  0.86925688  0.37107848  1.0
  Pt  Pt17  1  0.75966764  0.13074312  0.62892152  1.0
  Pt  Pt18  1  0.49817840  0.36925688  0.12892152  1.0
  Pt  Pt19  1  0.50182160  0.63074312  0.87107848  1.0
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