Nd3Sn5Pd6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292288 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Nd3Sn5Pd6

MP-ID

mp-3292288

Elements

Sites

Density

9.1337

g/cm³

Volume

605.33

Å³

Cell a

4.4894

Cell b

9.6847

Cell c

13.9227

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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
18.32	4.8423	5.1	(0,2,0)
26.60	3.3506	1.9	(0,2,3)
27.63	3.2282	4.4	(0,3,0)
27.65	3.2267	13.8	(1,0,3)
30.52	2.9287	1.6	(0,3,2)
31.66	2.8263	6.8	(0,2,4)
33.37	2.6852	100.0	(1,2,3)
33.82	2.6501	18.5	(0,3,3)
34.21	2.6210	32.4	(1,3,0)
34.83	2.5757	1.1	(1,3,1)
36.64	2.4529	10.6	(1,3,2)
37.13	2.4212	8.0	(0,4,0)
37.25	2.4139	1.2	(0,2,5)
38.03	2.3663	20.6	(1,0,5)
38.81	2.3205	22.7	(0,0,6)
39.19	2.2987	5.7	(1,1,5)
39.40	2.2868	4.8	(0,4,2)
39.49	2.2822	9.0	(1,3,3)
39.95	2.2566	3.9	(0,1,6)
40.17	2.2447	42.3	(2,0,0)
42.42	2.1310	3.0	(1,4,0)
42.52	2.1261	14.2	(1,2,5)
42.89	2.1085	6.8	(0,3,5)
42.94	2.1065	3.7	(1,4,1)

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Energy Properties

Formation Energy/atom

-0.83533

eV/atom

Energy/atom

-25.81731

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.8173

eV/atom

Volume/atom

21.62

Å³

c/a Ratio

3.1013

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8207

J/mol·K

Ω Parameter

0.2648

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.930%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4043

smaller = more stable mixing

VEC

6.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.368

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9657

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.476

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.429

Related Tasks

Related computation task IDs (1)

aaahfigm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292288

Reference Citation

The crystal structure and related material properties of Nd3Sn5Pd6 were obtained from the Materials Project database (MP-ID: mp-3292288, 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_Nd3Sn5Pd6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48937393
_cell_length_b   9.68467878
_cell_length_c   13.92269667
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Sn5Pd6
_chemical_formula_sum   'Nd6 Sn10 Pd12'
_cell_volume   605.33301603
_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  0.00000000  0.22873082  0.00000000  1.0
  Nd  Nd1  1  0.50000000  0.77126918  0.50000000  1.0
  Nd  Nd2  1  0.00000000  0.24613313  0.32274991  1.0
  Nd  Nd3  1  0.50000000  0.75386687  0.17725009  1.0
  Nd  Nd4  1  0.00000000  0.24613313  0.67725009  1.0
  Nd  Nd5  1  0.50000000  0.75386687  0.82274991  1.0
  Sn  Sn6  1  0.00000000  0.52087765  0.11744369  1.0
  Sn  Sn7  1  0.50000000  0.47912235  0.38255631  1.0
  Sn  Sn8  1  0.00000000  0.52087765  0.88255631  1.0
  Sn  Sn9  1  0.50000000  0.47912235  0.61744369  1.0
  Sn  Sn10  1  0.00000000  0.87127124  0.32818160  1.0
  Sn  Sn11  1  0.50000000  0.12872876  0.17181840  1.0
  Sn  Sn12  1  0.00000000  0.87127124  0.67181840  1.0
  Sn  Sn13  1  0.50000000  0.12872876  0.82818160  1.0
  Sn  Sn14  1  0.00000000  0.80447154  0.00000000  1.0
  Sn  Sn15  1  0.50000000  0.19552846  0.50000000  1.0
  Pd  Pd16  1  0.00000000  0.99166849  0.14548707  1.0
  Pd  Pd17  1  0.50000000  0.00833151  0.35451293  1.0
  Pd  Pd18  1  0.00000000  0.99166849  0.85451293  1.0
  Pd  Pd19  1  0.50000000  0.00833151  0.64548707  1.0
  Pd  Pd20  1  0.50000000  0.98104352  0.00000000  1.0
  Pd  Pd21  1  0.00000000  0.01895648  0.50000000  1.0
  Pd  Pd22  1  0.00000000  0.59458681  0.30595753  1.0
  Pd  Pd23  1  0.50000000  0.40541319  0.19404247  1.0
  Pd  Pd24  1  0.00000000  0.59458681  0.69404247  1.0
  Pd  Pd25  1  0.50000000  0.40541319  0.80595753  1.0
  Pd  Pd26  1  0.50000000  0.48953411  0.00000000  1.0
  Pd  Pd27  1  0.00000000  0.51046589  0.50000000  1.0

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