U3(SiNi)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9903 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

U3(SiNi)4

MP-ID

mp-9903

Elements

Sites

Density

9.9014

g/cm³

Volume

177.97

Å³

Cell a

12.0727

Cell b

12.0727

Cell c

12.0727

α Angle

161.67

β Angle

161.23

γ Angle

26.35

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
15.07	5.8775	2.7	(2,2,-2)
22.69	3.9183	10.7	(3,3,-3)
23.44	3.7946	19.8	(0,1,0)
25.31	3.5184	45.7	(2,1,-1)
25.81	3.4519	3.1	(1,2,-1)
29.59	3.0189	4.7	(3,2,-2)
30.02	2.9765	6.7	(2,3,-2)
30.42	2.9387	13.8	(4,4,-4)
32.55	2.7510	4.6	(0,0,1)
33.45	2.6786	11.7	(1,1,0)
35.12	2.5553	5.5	(4,3,-3)
35.49	2.5295	45.4	(3,4,-3)
36.05	2.4916	100.0	(2,2,-1)
38.28	2.3510	1.4	(5,5,-5)
40.05	2.2515	2.7	(3,3,-2)
41.48	2.1768	15.1	(5,4,-4)
46.10	1.9688	19.0	(1,-1,1)
46.34	1.9592	2.0	(6,6,-6)
47.28	1.9225	17.6	(1,-1,-1)
48.46	1.8784	17.8	(6,5,-5)
48.75	1.8681	1.3	(5,6,-5)
51.11	1.7873	5.0	(5,5,-4)
51.98	1.7592	2.7	(4,2,-2)
52.35	1.7476	5.3	(1,0,1)

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Energy Properties

Formation Energy/atom

-0.50435

eV/atom

Energy/atom

-7.65853

eV/atom

Energy above Hull

0.0383

eV/atom

Uncorrected Energy

-7.6585

eV/atom

Volume/atom

16.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.4276

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.030500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.364

Element Family

Metalloid-Nonmetal

Solute Fraction

0.636

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0901

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0628

J/mol·K

Ω Parameter

0.6961

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.066%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2339

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.157

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9922

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.383

Family

Si-rich Multi-Component

Matrix Element

Si · 0.364

Related Tasks

Related computation task IDs (4)

aaadnbhk aaadrlzd aaadxsfe aaaetpac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9903

Reference Citation

The crystal structure and related material properties of U3(SiNi)4 were obtained from the Materials Project database (MP-ID: mp-9903, 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_U3(SiNi)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.07271209
_cell_length_b   12.07271209
_cell_length_c   12.07271209
_cell_angle_alpha   161.67382902
_cell_angle_beta   161.22874993
_cell_angle_gamma   26.35085615
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U3(SiNi)4
_chemical_formula_sum   'U3 Si4 Ni4'
_cell_volume   177.97217364
_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
  U  U1  1  0.35369200  0.85369200  0.50000000  1.0
  U  U2  1  0.64630800  0.14630800  0.50000000  1.0
  Si  Si3  1  0.45009200  0.45009200  0.00000000  1.0
  Si  Si4  1  0.54990800  0.54990800  0.00000000  1.0
  Si  Si5  1  0.19659600  0.69659600  0.50000000  1.0
  Si  Si6  1  0.80340400  0.30340400  0.50000000  1.0
  Ni  Ni7  1  0.74975200  0.74975200  0.00000000  1.0
  Ni  Ni8  1  0.90125300  0.40125300  0.50000000  1.0
  Ni  Ni9  1  0.09874700  0.59874700  0.50000000  1.0
  Ni  Ni10  1  0.25024800  0.25024800  0.00000000  1.0

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