UAlNi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1079086 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

UAlNi

MP-ID

mp-1079086

Elements

Sites

Density

10.4021

g/cm³

Volume

155.02

Å³

Cell a

6.6054

Cell b

6.6054

Cell c

4.1027

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
15.49	5.7204	21.6	(1,0,-1,0)
21.66	4.1027	43.6	(0,0,0,1)
26.74	3.3339	3.8	(1,0,-1,1)
27.00	3.3027	31.5	(2,-1,-1,0)
31.27	2.8602	15.0	(2,-2,0,0)
31.27	2.8602	30.1	(2,0,-2,0)
34.87	2.5727	80.4	(2,-1,-1,1)
38.36	2.3463	100.0	(2,0,-2,1)
41.78	2.1621	26.5	(3,-1,-2,0)
44.15	2.0514	23.1	(0,0,0,2)
47.06	1.9310	2.9	(1,0,-1,2)
47.54	1.9128	15.3	(3,-1,-2,1)
47.69	1.9068	6.6	(3,0,-3,0)
52.51	1.7426	11.0	(2,-1,-1,2)
55.09	1.6670	19.1	(2,0,-2,2)
55.66	1.6513	6.9	(4,-2,-2,0)
58.14	1.5866	25.3	(4,-1,-3,0)
60.43	1.5319	3.3	(4,-2,-2,1)
62.40	1.4882	16.7	(3,-1,-2,2)
62.80	1.4798	38.6	(4,-1,-3,1)
67.01	1.3966	4.6	(3,0,-3,2)
68.63	1.3676	2.2	(0,0,0,3)
69.62	1.3504	1.2	(4,0,-4,1)
71.95	1.3124	1.4	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.28245

eV/atom

Energy/atom

-7.22149

eV/atom

Energy above Hull

0.1568

eV/atom

Uncorrected Energy

-7.2215

eV/atom

Volume/atom

17.22

Å³

c/a Ratio

0.6211

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9183

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.038180

μB/Å³

Elastic Properties

K_VRH

181.635

GPa

G_VRH

135.997

GPa

Young's Modulus E

326.503

GPa

Poisson Ratio ν

0.200

Pugh Ratio K/G

1.336

Vickers Hardness Est.

22.241

GPa

Ductility

Ductile

Anisotropy

-5.361

Lame λ

90.970

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

U · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.2663

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2170

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.778

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.325

Family

U-rich Multi-Component

Matrix Element

U · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-5.3610

Homogeneous Poisson ν

0.2000

Debye Temperature

716.6

Sound Velocity

3,991.9

m/s

Homogeneity

0.2000

Related Tasks

Related computation task IDs (5)

aaadhpah aaadmnro aaadswof aaaeuiqj aaafdehf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079086

Reference Citation

The crystal structure and related material properties of UAlNi were obtained from the Materials Project database (MP-ID: mp-1079086, 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_UAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60536038
_cell_length_b   6.60536038
_cell_length_c   4.10273000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000381
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UAlNi
_chemical_formula_sum   'U3 Al3 Ni3'
_cell_volume   155.02316038
_cell_formula_units_Z   3
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  0.42855300  0.00000000  0.50000000  1.0
  U  U1  1  0.00000000  0.42855300  0.50000000  1.0
  U  U2  1  0.57144700  0.57144700  0.50000000  1.0
  Al  Al3  1  0.76462300  0.00000000  0.00000000  1.0
  Al  Al4  1  0.00000000  0.76462300  0.00000000  1.0
  Al  Al5  1  0.23537700  0.23537700  0.00000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  0.00000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  0.00000000  1.0
  Ni  Ni8  1  0.00000000  0.00000000  0.50000000  1.0

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