Nd6Cd23Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296266 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Nd6Cd23Sb

MP-ID

mp-3296266

Elements

Sites

Density

8.3278

g/cm³

Volume

712.38

Å³

Cell a

10.0248

Cell b

10.0248

Cell c

10.0248

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
12.49	7.0886	2.0	(1,1,0)
25.13	3.5443	2.3	(2,2,0)
27.42	3.2525	1.2	(2,0,-1)
28.15	3.1701	7.5	(2,-1,1)
28.15	3.1701	7.5	(2,1,-1)
30.90	2.8939	11.4	(2,-1,-1)
32.83	2.7284	53.7	(3,2,0)
35.83	2.5062	50.0	(2,-2,0)
35.83	2.5062	100.0	(2,0,-2)
37.53	2.3964	1.9	(3,-1,1)
37.53	2.3964	9.6	(4,2,1)
38.08	2.3629	15.7	(3,0,-1)
40.23	2.2416	7.6	(3,2,-1)
41.78	2.1620	12.0	(3,-1,-1)
42.29	2.1373	6.6	(4,2,0)
44.26	2.0463	1.6	(4,0,0)
45.70	1.9852	4.6	(3,0,-2)
49.38	1.8457	6.5	(4,2,-1)
51.57	1.7722	13.0	(4,4,0)
52.86	1.7320	2.5	(3,-2,-2)
53.28	1.7192	4.0	(4,3,-1)
54.96	1.6708	10.5	(3,0,-3)
56.19	1.6370	9.5	(4,1,-2)
58.20	1.5851	4.6	(4,2,-2)

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Energy Properties

Formation Energy/atom

-0.38499

eV/atom

Energy/atom

-22.53929

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5393

eV/atom

Volume/atom

23.75

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

Cd · 0.767

Element Family

4d-TM

Solute Fraction

0.233

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6390

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.3124

J/mol·K

Ω Parameter

0.2135

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.719%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2350

smaller = more stable mixing

VEC

9.967

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.536

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5816

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.690

Family

Cd-rich Multi-Component

Matrix Element

Cd · 0.767

Related Tasks

Related computation task IDs (1)

aaahfodm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296266

Reference Citation

The crystal structure and related material properties of Nd6Cd23Sb were obtained from the Materials Project database (MP-ID: mp-3296266, 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_Nd6Cd23Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.02480360
_cell_length_b   10.02480355
_cell_length_c   10.02480372
_cell_angle_alpha   59.99999945
_cell_angle_beta   59.99999961
_cell_angle_gamma   60.00000142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd6Cd23Sb
_chemical_formula_sum   'Nd6 Cd23 Sb1'
_cell_volume   712.38148878
_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  0.78268168  0.78268168  0.21731832  1.0
  Nd  Nd1  1  0.21731832  0.78268168  0.21731832  1.0
  Nd  Nd2  1  0.78268168  0.21731832  0.21731832  1.0
  Nd  Nd3  1  0.21731832  0.21731832  0.78268168  1.0
  Nd  Nd4  1  0.78268168  0.21731832  0.78268168  1.0
  Nd  Nd5  1  0.21731832  0.78268168  0.78268168  1.0
  Cd  Cd6  1  0.83386840  0.83386840  0.49839479  1.0
  Cd  Cd7  1  0.83386840  0.49839479  0.83386840  1.0
  Cd  Cd8  1  0.49839479  0.83386840  0.83386840  1.0
  Cd  Cd9  1  0.83386840  0.83386840  0.83386840  1.0
  Cd  Cd10  1  0.16613160  0.16613160  0.50160521  1.0
  Cd  Cd11  1  0.16613160  0.50160521  0.16613160  1.0
  Cd  Cd12  1  0.50160521  0.16613160  0.16613160  1.0
  Cd  Cd13  1  0.16613160  0.16613160  0.16613160  1.0
  Cd  Cd14  1  0.62413127  0.62413127  0.12760718  1.0
  Cd  Cd15  1  0.62413127  0.12760718  0.62413127  1.0
  Cd  Cd16  1  0.12760718  0.62413127  0.62413127  1.0
  Cd  Cd17  1  0.62413127  0.62413127  0.62413127  1.0
  Cd  Cd18  1  0.37586873  0.37586873  0.87239282  1.0
  Cd  Cd19  1  0.37586873  0.87239282  0.37586873  1.0
  Cd  Cd20  1  0.87239282  0.37586873  0.37586873  1.0
  Cd  Cd21  1  0.37586873  0.37586873  0.37586873  1.0
  Cd  Cd22  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd23  1  0.50000000  0.00000000  0.50000000  1.0
  Cd  Cd24  1  0.00000000  0.50000000  0.50000000  1.0
  Cd  Cd25  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd26  1  0.00000000  0.50000000  0.00000000  1.0
  Cd  Cd27  1  0.50000000  0.00000000  0.00000000  1.0
  Cd  Cd28  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb29  1  0.00000000  0.00000000  0.00000000  1.0

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