Nd4Cu3Sb8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296648 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

Nd4Cu3Sb8

MP-ID

mp-3296648

Elements

Sites

Density

7.5929

g/cm³

Volume

380.90

Å³

Cell a

10.7850

Cell b

10.7850

Cell c

10.7850

α Angle

146.48

β Angle

146.48

γ Angle

48.13

Space Group

I-42m

Point Group

-42m

Crystal System

Tetragonal

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
8.98	9.8477	2.1	(1,1,-1)
14.94	5.9306	3.1	(1,0,-1)
19.66	4.5150	1.7	(2,1,-2)
22.14	4.0155	11.2	(1,1,-2)
22.14	4.0155	3.7	(1,1,0)
27.17	3.2826	30.0	(3,3,-3)
27.19	3.2799	26.8	(2,2,-3)
27.19	3.2799	8.9	(2,2,-1)
28.71	3.1096	11.5	(1,-1,1)
30.14	2.9653	28.0	(2,0,-2)
30.14	2.9653	28.0	(2,0,0)
32.51	2.7540	1.6	(2,-1,-1)
34.08	2.6306	53.0	(3,3,-4)
34.08	2.6306	17.7	(3,3,-2)
34.10	2.6292	100.0	(3,1,-3)
34.10	2.6292	100.0	(3,1,-1)
35.04	2.5610	1.1	(2,1,-3)
36.50	2.4619	14.8	(4,4,-4)
39.94	2.2575	2.7	(4,2,-4)
41.05	2.1988	99.3	(2,-2,0)
47.08	1.9302	7.0	(5,3,-5)
47.08	1.9302	7.0	(5,3,-3)
47.12	1.9286	3.1	(3,-1,-2)
47.12	1.9286	1.0	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.80830

eV/atom

Energy/atom

-24.53249

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5325

eV/atom

Volume/atom

25.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Sb · 0.533

Element Family

PostTransition-Noble

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0096

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3939

J/mol·K

Ω Parameter

0.2811

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.645%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3886

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.830

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9190

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.531

Family

Sb-rich Multi-Component

Matrix Element

Sb · 0.533

Related Tasks

Related computation task IDs (1)

aaahfose

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296648

Reference Citation

The crystal structure and related material properties of Nd4Cu3Sb8 were obtained from the Materials Project database (MP-ID: mp-3296648, 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_Nd4Cu3Sb8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.78501810
_cell_length_b   10.78501818
_cell_length_c   10.78501897
_cell_angle_alpha   146.48426961
_cell_angle_beta   146.48426860
_cell_angle_gamma   48.12802147
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4Cu3Sb8
_chemical_formula_sum   'Nd4 Cu3 Sb8'
_cell_volume   380.89850868
_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  0.63033034  0.63033034  0.50317939  1.0
  Nd  Nd1  1  0.12714996  0.12714996  0.49682061  1.0
  Nd  Nd2  1  0.36966966  0.87285004  0.00000000  1.0
  Nd  Nd3  1  0.87285004  0.36966966  0.00000000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.50000000  0.00000000  0.50000000  1.0
  Sb  Sb7  1  0.32448222  0.32448222  0.50888969  1.0
  Sb  Sb8  1  0.81559253  0.81559253  0.49111031  1.0
  Sb  Sb9  1  0.67551778  0.18440747  0.00000000  1.0
  Sb  Sb10  1  0.18440747  0.67551778  0.00000000  1.0
  Sb  Sb11  1  0.24985491  0.24985491  0.00000000  1.0
  Sb  Sb12  1  0.75014509  0.75014509  1.00000000  1.0
  Sb  Sb13  1  0.75000000  0.25000000  0.50000000  1.0
  Sb  Sb14  1  0.25000000  0.75000000  0.50000000  1.0

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