NdNiSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025087 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NdNiSb

MP-ID

mp-1025087

Elements

Sites

Density

7.9173

g/cm³

Volume

136.20

Å³

Cell a

4.3403

Cell b

4.3403

Cell c

8.3486

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
21.29	4.1743	2.3	(0,0,0,2)
23.67	3.7588	7.4	(1,0,-1,0)
26.00	3.4274	6.9	(1,0,-1,1)
26.00	3.4274	3.5	(1,-1,0,1)
32.04	2.7933	100.0	(1,0,-1,2)
32.04	2.7933	50.0	(1,-1,0,2)
40.33	2.2366	3.3	(1,0,-1,3)
41.62	2.1701	23.5	(1,1,-2,0)
41.62	2.1701	47.0	(2,-1,-1,0)
43.35	2.0872	20.9	(0,0,0,4)
49.73	1.8335	1.2	(2,0,-2,1)
49.98	1.8247	2.1	(1,0,-1,4)
53.47	1.7137	23.1	(2,0,-2,2)
53.47	1.7137	11.6	(2,-2,0,2)
60.69	1.5259	1.0	(1,0,-1,5)
61.66	1.5043	14.3	(1,1,-2,4)
61.66	1.5043	28.7	(2,-1,-1,4)
69.95	1.3449	10.2	(2,1,-3,2)
69.95	1.3449	10.2	(3,-1,-2,2)
69.95	1.3449	10.2	(3,-2,-1,2)
72.43	1.3049	13.8	(1,0,-1,6)
75.95	1.2529	7.7	(3,0,-3,0)
75.95	1.2529	3.9	(3,-3,0,0)
87.16	1.1183	5.8	(2,0,-2,6)

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Energy Properties

Formation Energy/atom

-0.89047

eV/atom

Energy/atom

-5.78289

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.2812

eV/atom

Volume/atom

22.70

Å³

c/a Ratio

1.9235

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Nd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3025

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.720%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4001

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.537

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.333

Related Tasks

Related computation task IDs (5)

aaadopzw aaadwfub aaaemlnp aaaepnjo aaafbnwa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025087

Reference Citation

The crystal structure and related material properties of NdNiSb were obtained from the Materials Project database (MP-ID: mp-1025087, 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_NdNiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34026051
_cell_length_b   4.34026051
_cell_length_c   8.34862654
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998367
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdNiSb
_chemical_formula_sum   'Nd2 Ni2 Sb2'
_cell_volume   136.20007033
_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  0.00000000  -0.00000000  0.00000000  1.0
  Nd  Nd1  1  0.00000000  -0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.66666700  0.33333300  0.74999900  1.0
  Ni  Ni3  1  0.33333300  0.66666700  0.25000100  1.0
  Sb  Sb4  1  0.66666700  0.33333300  0.25000000  1.0
  Sb  Sb5  1  0.33333300  0.66666700  0.75000000  1.0

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