Nd3Ga8SnPd2

High-Entropy Materials HEA

MP-ID: mp-3248769 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Nd3Ga8SnPd2

MP-ID

mp-3248769

Elements

Sites

Density

7.9970

g/cm³

Volume

274.52

Å³

Cell a

8.3870

Cell b

8.3870

Cell c

8.3870

α Angle

150.42

β Angle

105.85

γ Angle

81.79

Space Group

Immm

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
11.19	7.9061	1.6	(1,0,0)
13.97	6.3397	3.2	(1,1,-1)
22.49	3.9530	2.1	(2,0,0)
22.55	3.9430	2.3	(0,0,1)
22.80	3.8996	1.6	(2,1,-1)
28.20	3.1643	7.6	(2,-1,0)
29.70	3.0080	7.2	(2,1,-2)
29.70	3.0080	7.2	(1,2,-1)
33.36	2.6857	4.1	(3,1,-1)
33.36	2.6857	4.1	(1,3,-3)
33.84	2.6486	22.1	(1,-1,2)
34.02	2.6354	20.1	(3,0,0)
34.70	2.5851	100.0	(3,0,-1)
34.70	2.5851	33.3	(0,3,-2)
35.51	2.5282	16.7	(2,-2,2)
36.37	2.4705	3.6	(3,1,-2)
36.53	2.4597	1.4	(3,2,-2)
36.78	2.4439	17.8	(3,-1,0)
38.33	2.3483	7.0	(3,-1,1)
41.38	2.1819	4.9	(3,2,-3)
41.38	2.1819	4.9	(2,3,-2)
42.11	2.1456	5.2	(3,-2,1)
42.11	2.1456	1.7	(2,-3,2)
42.21	2.1409	37.6	(1,-1,-1)

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Energy Properties

Formation Energy/atom

-0.71763

eV/atom

Energy/atom

-18.60787

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6079

eV/atom

Volume/atom

19.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ga · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.2296

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.713%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3370

smaller = more stable mixing

VEC

4.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.252

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvwr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248769

Reference Citation

The crystal structure and related material properties of Nd3Ga8SnPd2 were obtained from the Materials Project database (MP-ID: mp-3248769, 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_Nd3Ga8SnPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38701637
_cell_length_b   8.38701555
_cell_length_c   8.38701612
_cell_angle_alpha   150.42099285
_cell_angle_beta   105.84685590
_cell_angle_gamma   81.79340473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Ga8SnPd2
_chemical_formula_sum   'Nd3 Ga8 Sn1 Pd2'
_cell_volume   274.51830204
_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  0.50000000  0.50000000  0.00000000  1.0
  Nd  Nd1  1  0.18513604  0.18513604  0.00000000  1.0
  Nd  Nd2  1  0.81486396  0.81486396  1.00000000  1.0
  Ga  Ga3  1  0.63213897  0.36423607  0.26790289  1.0
  Ga  Ga4  1  0.36786103  0.63576393  0.73209711  1.0
  Ga  Ga5  1  0.09633418  0.36423607  0.73209711  1.0
  Ga  Ga6  1  0.90366582  0.63576393  0.26790289  1.0
  Ga  Ga7  1  0.53811671  0.16625642  0.37186029  1.0
  Ga  Ga8  1  0.46188329  0.83374358  0.62813971  1.0
  Ga  Ga9  1  0.79439613  0.16625642  0.62813971  1.0
  Ga  Ga10  1  0.20560387  0.83374358  0.37186029  1.0
  Sn  Sn11  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd12  1  0.22801540  1.00000000  0.22801540  1.0
  Pd  Pd13  1  0.77198460  0.00000000  0.77198460  1.0

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