Nd3SiPd5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294178 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Nd3SiPd5

MP-ID

mp-3294178

Elements

Sites

Density

9.0308

g/cm³

Volume

365.14

Å³

Cell a

8.3608

Cell b

8.3608

Cell c

8.3608

α Angle

127.04

β Angle

125.98

γ Angle

79.06

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.73	6.4488	1.2	(1,1,-1)
21.65	4.1040	2.3	(2,0,-1)
23.43	3.7969	1.2	(1,-1,1)
23.78	3.7412	1.1	(2,1,-1)
23.78	3.7412	1.1	(1,2,-2)
27.25	3.2728	2.8	(2,-1,0)
27.64	3.2276	2.5	(0,2,0)
32.47	2.7575	3.3	(2,2,-1)
32.47	2.7575	10.0	(3,1,-2)
33.69	2.6602	28.2	(2,-2,0)
33.71	2.6588	23.1	(3,0,-1)
33.71	2.6588	7.7	(1,2,-3)
33.95	2.6408	100.0	(0,3,-1)
36.16	2.4839	32.1	(2,-1,1)
36.54	2.4592	28.8	(3,-1,-1)
36.54	2.4592	9.6	(1,1,-3)
36.56	2.4578	30.0	(3,1,-1)
36.80	2.4425	14.0	(3,2,-2)
36.86	2.4388	28.8	(1,3,-1)
37.52	2.3969	12.6	(2,-2,1)
38.10	2.3621	10.9	(2,-2,-1)
38.10	2.3621	10.9	(1,-1,-2)
41.39	2.1813	15.3	(3,0,0)
42.03	2.1496	17.0	(3,3,-3)

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Energy Properties

Formation Energy/atom

-0.91399

eV/atom

Energy/atom

-24.45067

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.4507

eV/atom

Volume/atom

20.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.2239

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.549%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4848

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.885

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Interstitial Alloy

Matrix Element

Pd · 0.556

Related Tasks

Related computation task IDs (1)

aaahflbe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294178

Reference Citation

The crystal structure and related material properties of Nd3SiPd5 were obtained from the Materials Project database (MP-ID: mp-3294178, 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_Nd3SiPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36077195
_cell_length_b   8.36077196
_cell_length_c   8.36077133
_cell_angle_alpha   127.03713850
_cell_angle_beta   125.98105695
_cell_angle_gamma   79.05595277
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3SiPd5
_chemical_formula_sum   'Nd6 Si2 Pd10'
_cell_volume   365.14294129
_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  0.22394115  0.45067432  0.77326682  1.0
  Nd  Nd1  1  0.77605885  0.54932568  0.22673318  1.0
  Nd  Nd2  1  0.82259250  0.04932568  0.77326682  1.0
  Nd  Nd3  1  0.17740750  0.95067432  0.22673318  1.0
  Nd  Nd4  1  0.38999126  0.25000000  0.13999126  1.0
  Nd  Nd5  1  0.61000874  0.75000000  0.86000874  1.0
  Si  Si6  1  0.79012048  0.25000000  0.54012048  1.0
  Si  Si7  1  0.20987952  0.75000000  0.45987952  1.0
  Pd  Pd8  1  0.17039851  0.40891697  0.36318000  1.0
  Pd  Pd9  1  0.82960149  0.19278149  0.23851846  1.0
  Pd  Pd10  1  0.45426302  0.09108303  0.76148154  1.0
  Pd  Pd11  1  0.54573698  0.30721851  0.63682000  1.0
  Pd  Pd12  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd13  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd14  1  0.45426302  0.69278149  0.36318000  1.0
  Pd  Pd15  1  0.54573698  0.90891697  0.23851846  1.0
  Pd  Pd16  1  0.17039851  0.80721851  0.76148154  1.0
  Pd  Pd17  1  0.82960149  0.59108303  0.63682000  1.0

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