NdNiSb2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078507 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

NdNiSb2

MP-ID

mp-1078507

Elements

Sites

Density

7.8533

g/cm³

Volume

188.80

Å³

Cell a

4.3920

Cell b

4.3920

Cell c

9.7876

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
9.04	9.7876	6.4	(0,0,1)
18.13	4.8938	1.6	(0,0,2)
22.18	4.0071	8.4	(1,0,1)
27.28	3.2687	18.3	(1,0,2)
27.34	3.2625	11.2	(0,0,3)
28.75	3.1056	4.3	(1,1,0)
30.19	2.9602	26.2	(1,1,1)
34.20	2.6222	100.0	(1,1,2)
34.24	2.6190	43.4	(1,0,3)
36.73	2.4469	7.8	(0,0,4)
40.09	2.2494	1.8	(1,1,3)
41.10	2.1960	54.1	(2,0,0)
47.20	1.9258	2.3	(2,1,1)
47.29	1.9220	9.4	(1,1,4)
50.04	1.8228	6.7	(2,1,2)
50.07	1.8218	8.5	(2,0,3)
51.08	1.7880	15.6	(1,0,5)
54.53	1.6827	22.8	(2,1,3)
56.29	1.6343	8.9	(2,0,4)
59.53	1.5528	17.7	(2,2,0)
60.55	1.5292	4.3	(1,0,6)
63.68	1.4613	1.3	(2,0,5)
64.53	1.4442	12.7	(1,1,6)
66.68	1.4026	1.4	(3,0,2)

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Energy Properties

Formation Energy/atom

-0.81750

eV/atom

Energy/atom

-5.51907

eV/atom

Energy above Hull

0.0049

eV/atom

Uncorrected Energy

-24.0017

eV/atom

Volume/atom

23.60

Å³

c/a Ratio

2.2285

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

Sb · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2824

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.747%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3782

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.979

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.505

Family

Sb-rich Multi-Component

Matrix Element

Sb · 0.500

Related Tasks

Related computation task IDs (5)

aaadmuuc aaadrcrh aaaeksmg aaaeutzx aaafsacw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078507

Reference Citation

The crystal structure and related material properties of NdNiSb2 were obtained from the Materials Project database (MP-ID: mp-1078507, 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_NdNiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39200553
_cell_length_b   4.39200553
_cell_length_c   9.78763043
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdNiSb2
_chemical_formula_sum   'Nd2 Ni2 Sb4'
_cell_volume   188.80057779
_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  0.75000000  0.75000000  0.74222348  1.0
  Nd  Nd1  1  0.25000000  0.25000000  0.25777652  1.0
  Ni  Ni2  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni3  1  0.75000000  0.25000000  0.50000000  1.0
  Sb  Sb4  1  0.25000000  0.75000000  -0.00000000  1.0
  Sb  Sb5  1  0.75000000  0.25000000  -0.00000000  1.0
  Sb  Sb6  1  0.75000000  0.75000000  0.37106350  1.0
  Sb  Sb7  1  0.25000000  0.25000000  0.62893650  1.0

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