NbNi4Pt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201232 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

NbNi4Pt

MP-ID

mp-3201232

Elements

Sites

Density

11.8514

g/cm³

Volume

73.25

Å³

Cell a

4.6964

Cell b

4.6964

Cell c

4.6964

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 20)

2θ	d (Å)	I	hkl
23.20	3.8346	21.3	(1,0,0)
26.85	3.3209	10.3	(1,1,0)
38.33	2.3482	12.8	(1,2,1)
38.33	2.3482	63.9	(1,0,-1)
45.28	2.0026	33.3	(1,2,0)
45.28	2.0026	100.0	(1,1,-1)
47.42	1.9173	6.4	(0,2,0)
47.42	1.9173	19.1	(2,0,0)
60.79	1.5237	1.8	(1,3,1)
60.79	1.5237	3.1	(2,0,-1)
62.54	1.4851	3.4	(3,2,1)
69.31	1.3557	13.5	(3,1,0)
69.31	1.3557	13.5	(2,-1,-1)
74.19	1.2782	29.6	(3,0,0)
74.19	1.2782	9.9	(3,1,3)
82.08	1.1741	14.3	(4,2,2)
82.08	1.1741	14.3	(2,0,-2)
86.74	1.1227	2.1	(4,2,1)
86.74	1.1227	1.5	(4,1,2)
88.28	1.1070	1.4	(3,0,-1)

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Energy Properties

Formation Energy/atom

-0.34845

eV/atom

Energy/atom

-21.03990

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0399

eV/atom

Volume/atom

12.21

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0316

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014080

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

0.6556

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.877%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1968

smaller = more stable mixing

VEC

9.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.460

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (1)

aaahadoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201232

Reference Citation

The crystal structure and related material properties of NbNi4Pt were obtained from the Materials Project database (MP-ID: mp-3201232, 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_NbNi4Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69642126
_cell_length_b   4.69642151
_cell_length_c   4.69642065
_cell_angle_alpha   59.99999927
_cell_angle_beta   59.99999752
_cell_angle_gamma   60.00000010
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi4Pt
_chemical_formula_sum   'Nb1 Ni4 Pt1'
_cell_volume   73.24636808
_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
  Nb  Nb0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.62479352  0.62479352  0.12561843  1.0
  Ni  Ni2  1  0.62479352  0.12561843  0.62479352  1.0
  Ni  Ni3  1  0.12561843  0.62479352  0.62479352  1.0
  Ni  Ni4  1  0.62479352  0.62479352  0.62479352  1.0
  Pt  Pt5  1  0.25000000  0.25000000  0.25000000  1.0

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