NdCdNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077379 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

NdCdNi4

MP-ID

mp-1077379

Elements

Sites

Density

9.2564

g/cm³

Volume

88.16

Å³

Cell a

4.9956

Cell b

4.9956

Cell c

4.9956

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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
21.79	4.0790	8.5	(0,1,0)
21.79	4.0790	8.5	(0,0,1)
21.79	4.0790	8.5	(1,0,0)
21.79	4.0788	8.5	(1,1,1)
25.21	3.5325	2.3	(0,1,1)
25.21	3.5325	2.3	(1,1,0)
25.21	3.5325	2.3	(1,0,1)
35.95	2.4979	54.6	(0,1,-1)
35.95	2.4979	54.6	(1,-1,0)
35.95	2.4979	54.6	(1,0,-1)
35.95	2.4978	54.6	(1,2,1)
35.95	2.4978	54.6	(1,1,2)
35.95	2.4978	54.6	(2,1,1)
42.43	2.1302	100.0	(1,1,-1)
42.43	2.1302	50.0	(1,-1,-1)
42.43	2.1302	50.0	(1,2,0)
42.43	2.1302	50.0	(0,2,1)
42.43	2.1302	50.0	(1,0,2)
42.43	2.1302	50.0	(0,1,2)
42.43	2.1302	50.0	(2,1,0)
42.43	2.1302	50.0	(2,0,1)
42.44	2.1301	50.0	(1,2,2)
42.44	2.1301	50.0	(2,2,1)
42.44	2.1301	50.0	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.27606

eV/atom

Energy/atom

-5.08418

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4873

eV/atom

Volume/atom

14.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7973

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.009040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.7069

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.548%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2822

smaller = more stable mixing

VEC

9.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.970

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaadmvll aaadsvhw aaaemgst aaaeuona aaafbwjj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077379

Reference Citation

The crystal structure and related material properties of NdCdNi4 were obtained from the Materials Project database (MP-ID: mp-1077379, 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_NdCdNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99559093
_cell_length_b   4.99560453
_cell_length_c   4.99560221
_cell_angle_alpha   60.00186552
_cell_angle_beta   60.00183429
_cell_angle_gamma   60.00182361
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCdNi4
_chemical_formula_sum   'Nd1 Cd1 Ni4'
_cell_volume   88.15884657
_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  0.24999930  0.24999868  0.25000152  1.0
  Cd  Cd1  1  0.00000053  0.00000176  0.99999883  1.0
  Ni  Ni2  1  0.62645428  0.62645377  0.12063541  1.0
  Ni  Ni3  1  0.62645413  0.12063580  0.62645417  1.0
  Ni  Ni4  1  0.12063569  0.62645368  0.62645353  1.0
  Ni  Ni5  1  0.62645808  0.62645730  0.62645756  1.0

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