Nd2(SbPd3)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292704 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Nd2(SbPd3)3

MP-ID

mp-3292704

Elements

Sites

Density

10.2299

g/cm³

Volume

523.18

Å³

Cell a

8.0157

Cell b

8.0157

Cell c

9.3771

α Angle

90.00

β Angle

90.00

γ Angle

119.73

Space Group

Cmcm

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
15.86	5.5890	2.6	(1,0,-1,1)
18.93	4.6886	5.2	(0,0,0,2)
24.15	3.6853	3.3	(2,-1,-1,1)
25.60	3.4802	1.5	(2,0,-2,0)
25.70	3.4662	2.9	(2,-2,0,0)
27.33	3.2628	1.3	(0,2,-2,1)
27.33	3.2628	1.3	(2,0,-2,1)
29.25	3.0536	2.9	(1,1,-2,2)
29.32	3.0465	8.0	(2,-1,-1,2)
31.37	2.8514	1.9	(1,0,-1,3)
32.03	2.7945	5.6	(2,0,-2,2)
32.11	2.7872	22.4	(2,-2,0,2)
34.04	2.6339	12.3	(2,1,-3,0)
34.20	2.6217	6.0	(3,-2,-1,0)
35.40	2.5357	5.2	(2,1,-3,1)
35.50	2.5289	18.3	(3,-1,-2,1)
35.56	2.5249	1.1	(3,-2,-1,1)
36.40	2.4685	39.3	(1,1,-2,3)
36.45	2.4647	100.0	(2,-1,-1,3)
38.40	2.3443	27.0	(0,0,0,4)
38.72	2.3255	8.3	(2,0,-2,3)
38.81	2.3202	98.6	(3,0,-3,0)
38.98	2.3108	44.3	(3,-3,0,0)
39.23	2.2963	32.2	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-0.74892

eV/atom

Energy/atom

-25.22028

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.2203

eV/atom

Volume/atom

18.68

Å³

c/a Ratio

1.1698

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

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 · 0.643

Element Family

4d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

0.3607

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.275%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3628

smaller = more stable mixing

VEC

7.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.956

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.609

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.643

Related Tasks

Related computation task IDs (1)

aaahfiwm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292704

Reference Citation

The crystal structure and related material properties of Nd2(SbPd3)3 were obtained from the Materials Project database (MP-ID: mp-3292704, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Nd2(SbPd3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01572962
_cell_length_b   8.01572976
_cell_length_c   9.37710207
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.73240788
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2(SbPd3)3
_chemical_formula_sum   'Nd4 Sb6 Pd18'
_cell_volume   523.17880869
_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  0.32584194  0.01752242  0.75000000  1.0
  Nd  Nd1  1  0.67415806  0.98247758  0.25000000  1.0
  Nd  Nd2  1  0.01752242  0.32584194  0.75000000  1.0
  Nd  Nd3  1  0.98247758  0.67415806  0.25000000  1.0
  Sb  Sb4  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb5  1  0.67692179  0.32307821  0.00000000  1.0
  Sb  Sb6  1  0.32307821  0.67692179  0.50000000  1.0
  Sb  Sb7  1  0.32307821  0.67692179  0.00000000  1.0
  Sb  Sb8  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb9  1  0.67692179  0.32307821  0.50000000  1.0
  Pd  Pd10  1  0.33209842  0.33209842  0.96908399  1.0
  Pd  Pd11  1  0.44353078  0.63990740  0.75000000  1.0
  Pd  Pd12  1  0.55646922  0.36009260  0.25000000  1.0
  Pd  Pd13  1  0.63990740  0.44353078  0.75000000  1.0
  Pd  Pd14  1  0.99992754  0.34243960  0.08540323  1.0
  Pd  Pd15  1  0.00007246  0.65756040  0.58540323  1.0
  Pd  Pd16  1  0.34243960  0.99992754  0.41459677  1.0
  Pd  Pd17  1  0.65756040  0.00007246  0.91459677  1.0
  Pd  Pd18  1  0.00007246  0.65756040  0.91459677  1.0
  Pd  Pd19  1  0.99992754  0.34243960  0.41459677  1.0
  Pd  Pd20  1  0.65756040  0.00007246  0.58540323  1.0
  Pd  Pd21  1  0.85488845  0.85488845  0.75000000  1.0
  Pd  Pd22  1  0.33209842  0.33209842  0.53091601  1.0
  Pd  Pd23  1  0.66790158  0.66790158  0.03091601  1.0
  Pd  Pd24  1  0.34243960  0.99992754  0.08540323  1.0
  Pd  Pd25  1  0.66790158  0.66790158  0.46908399  1.0
  Pd  Pd26  1  0.14511155  0.14511155  0.25000000  1.0
  Pd  Pd27  1  0.36009260  0.55646922  0.25000000  1.0

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