UGa3Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31428 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula

UGa3Ni

MP-ID

mp-31428

Elements

Sites

Density

9.6596

g/cm³

Volume

86.97

Å³

Cell a

5.9934

Cell b

5.9934

Cell c

5.9934

α Angle

140.34

β Angle

140.34

γ Angle

57.34

Space Group

I-4m2

Point Group

-42m

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
16.86	5.2585	10.4	(1,1,-1)
23.45	3.7930	25.8	(1,0,0)
31.10	2.8756	26.8	(0,0,1)
33.76	2.6553	76.5	(2,1,-1)
34.10	2.6293	9.5	(2,2,-2)
35.58	2.5230	100.0	(1,1,0)
44.56	2.0334	47.8	(1,-1,1)
47.97	1.8965	3.5	(2,0,0)
48.74	1.8683	35.8	(3,2,-2)
50.96	1.7921	7.3	(1,0,1)
57.05	1.6144	34.7	(2,1,0)
57.28	1.6085	8.8	(3,1,-1)
62.01	1.4967	13.8	(3,3,-2)
64.85	1.4378	15.5	(0,0,2)
66.32	1.4093	3.6	(4,3,-3)
67.54	1.3869	1.5	(1,1,1)
68.16	1.3757	26.6	(3,2,-1)
69.98	1.3445	1.6	(2,-1,1)
71.81	1.3146	5.4	(4,4,-4)
73.66	1.2860	5.0	(1,-1,2)
75.14	1.2643	7.9	(3,0,0)
75.34	1.2615	4.1	(2,2,0)
76.21	1.2492	22.2	(2,0,1)
80.30	1.1956	3.6	(4,4,-3)

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Energy Properties

Formation Energy/atom

-0.19218

eV/atom

Energy/atom

-5.42335

eV/atom

Energy above Hull

0.1259

eV/atom

Uncorrected Energy

-5.4234

eV/atom

Volume/atom

17.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3095

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.6653

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.516%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1861

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.450

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.600

Related Tasks

Related computation task IDs (5)

aaaddywh aaadmgka aaadslkr aaaequgy aaafxifq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31428

Reference Citation

The crystal structure and related material properties of UGa3Ni were obtained from the Materials Project database (MP-ID: mp-31428, 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_UGa3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99342706
_cell_length_b   5.99342706
_cell_length_c   5.99342706
_cell_angle_alpha   140.33596279
_cell_angle_beta   140.33596279
_cell_angle_gamma   57.34354069
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UGa3Ni
_chemical_formula_sum   'U1 Ga3 Ni1'
_cell_volume   86.96598077
_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
  Ga  Ga1  1  0.61597700  0.61597700  0.00000000  1.0
  Ga  Ga2  1  0.75000000  0.25000000  0.50000000  1.0
  Ga  Ga3  1  0.38402300  0.38402300  0.00000000  1.0
  Ni  Ni4  1  0.25000000  0.75000000  0.50000000  1.0

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