Nd(NiSb)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-976380 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Nd(NiSb)2

MP-ID

mp-976380

Elements

Sites

Density

8.4979

g/cm³

Volume

197.42

Å³

Cell a

4.4593

Cell b

4.4598

Cell c

9.9267

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

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
17.87	4.9633	6.4	(0,0,2)
26.88	3.3174	1.3	(0,1,2)
26.88	3.3173	1.3	(0,1,-2)
26.88	3.3172	1.3	(1,0,2)
26.88	3.3171	1.3	(1,0,-2)
26.95	3.3089	18.7	(0,0,3)
28.30	3.1535	20.5	(1,-1,0)
28.30	3.1533	20.5	(1,1,0)
29.73	3.0055	9.3	(1,-1,1)
29.73	3.0055	9.3	(1,-1,-1)
29.73	3.0053	9.3	(1,1,1)
29.73	3.0053	9.3	(1,1,-1)
33.67	2.6617	67.2	(1,-1,2)
33.67	2.6617	67.2	(1,-1,-2)
33.67	2.6616	67.2	(1,1,2)
33.67	2.6615	67.2	(1,1,-2)
33.73	2.6574	46.4	(0,1,3)
33.73	2.6574	46.4	(0,1,-3)
33.73	2.6573	46.4	(1,0,3)
33.73	2.6572	46.4	(1,0,-3)
36.20	2.4817	9.8	(0,0,4)
40.45	2.2299	100.0	(0,2,0)
40.46	2.2297	100.0	(2,0,0)
46.57	1.9502	13.4	(1,-1,4)

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Energy Properties

Formation Energy/atom

-0.71762

eV/atom

Energy/atom

-5.63490

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6353

eV/atom

Volume/atom

19.74

Å³

c/a Ratio

2.2261

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

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.3301

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3418

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.867

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadmxep aaadsqsh aaaelrwy aaaeualj aaafserd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976380

Reference Citation

The crystal structure and related material properties of Nd(NiSb)2 were obtained from the Materials Project database (MP-ID: mp-976380, 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_Nd(NiSb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45931772
_cell_length_b   4.45980633
_cell_length_c   9.92667805
_cell_angle_alpha   89.99973970
_cell_angle_beta   89.99910921
_cell_angle_gamma   90.00443893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(NiSb)2
_chemical_formula_sum   'Nd2 Ni4 Sb4'
_cell_volume   197.41872918
_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  0.24999297  0.25000483  0.76176408  1.0
  Nd  Nd1  1  0.75000368  0.74999368  0.23822799  1.0
  Ni  Ni2  1  0.24999056  0.24999635  0.37752137  1.0
  Ni  Ni3  1  0.75000262  0.74999962  0.62250099  1.0
  Ni  Ni4  1  0.74999625  0.24999944  0.99996072  1.0
  Ni  Ni5  1  0.24999153  0.74999533  0.00002132  1.0
  Sb  Sb6  1  0.25000272  0.24999157  0.12579032  1.0
  Sb  Sb7  1  0.74999012  0.75000386  0.87420511  1.0
  Sb  Sb8  1  0.74992899  0.25004581  0.49999779  1.0
  Sb  Sb9  1  0.25009056  0.74995951  0.50001131  1.0

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