UInNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672702 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

UInNi4

MP-ID

mp-672702

Elements

Sites

Density

11.3309

g/cm³

Volume

86.12

Å³

Cell a

4.9568

Cell b

4.9568

Cell c

4.9568

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

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 13)

2θ	d (Å)	I	hkl
21.96	4.0472	22.5	(1,1,1)
25.41	3.5050	8.1	(1,1,0)
36.25	2.4784	64.7	(2,1,1)
42.78	2.1136	100.0	(1,1,-1)
44.79	2.0236	15.9	(2,2,2)
57.29	1.6082	6.2	(3,1,1)
58.92	1.5675	3.6	(3,2,1)
65.20	1.4309	23.8	(3,3,2)
69.70	1.3491	31.0	(3,3,3)
76.94	1.2392	21.5	(4,2,2)
81.18	1.1849	5.3	(4,3,2)
82.58	1.1683	2.1	(4,3,3)
88.14	1.1084	11.3	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.21944

eV/atom

Energy/atom

-6.41463

eV/atom

Energy above Hull

0.0116

eV/atom

Uncorrected Energy

-6.4146

eV/atom

Volume/atom

14.35

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5966

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006930

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

1.0754

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.949%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1937

smaller = more stable mixing

VEC

8.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.743

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaaddvha aaadmrrw aaadsvyi aaaeunlt aaafjihe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672702

Reference Citation

The crystal structure and related material properties of UInNi4 were obtained from the Materials Project database (MP-ID: mp-672702, 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_UInNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95677752
_cell_length_b   4.95677752
_cell_length_c   4.95677752
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UInNi4
_chemical_formula_sum   'U1 In1 Ni4'
_cell_volume   86.11588767
_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
  U  U0  1  0.00000000  0.00000000  0.00000000  1.0
  In  In1  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni2  1  0.62451400  0.62451400  0.12645900  1.0
  Ni  Ni3  1  0.62451400  0.12645900  0.62451400  1.0
  Ni  Ni4  1  0.12645900  0.62451400  0.62451400  1.0
  Ni  Ni5  1  0.62451400  0.62451400  0.62451400  1.0

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