Lu2U(SnIr)3

High-Entropy Materials HEA

MP-ID: mp-3251608 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Lu2U(SnIr)3

MP-ID

mp-3251608

Elements

Sites

Density

13.6660

g/cm³

Volume

184.78

Å³

Cell a

7.3252

Cell b

7.4662

Cell c

3.9268

α Angle

90.00

β Angle

90.00

γ Angle

120.64

Space Group

Amm2

Point Group

mm2

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
13.79	6.4239	4.1	(0,1,0)
14.05	6.3026	1.9	(1,0,0)
23.84	3.7331	12.2	(1,-2,0)
24.31	3.6617	5.5	(1,1,0)
26.61	3.3504	4.6	(0,1,1)
26.75	3.3329	5.2	(1,0,1)
27.77	3.2120	11.0	(0,2,0)
28.32	3.1513	1.7	(2,0,0)
33.11	2.7056	34.2	(1,-2,1)
33.46	2.6781	100.0	(1,1,1)
36.13	2.4862	94.0	(0,2,1)
36.56	2.4578	62.0	(2,0,1)
36.81	2.4416	29.7	(1,-3,0)
37.34	2.4080	16.4	(1,2,0)
37.66	2.3886	10.3	(2,1,0)
42.20	2.1413	38.0	(0,3,0)
43.06	2.1009	25.4	(3,0,0)
43.65	2.0735	16.1	(1,-3,1)
44.12	2.0528	30.7	(1,2,1)
44.39	2.0407	2.2	(2,1,1)
44.39	2.0407	2.2	(3,-1,1)
46.24	1.9634	42.3	(0,0,2)
48.42	1.8800	3.5	(0,3,1)
48.79	1.8666	3.0	(2,-4,0)

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Energy Properties

Formation Energy/atom

-0.84580

eV/atom

Energy/atom

-43.89229

eV/atom

Energy above Hull

0.0268

eV/atom

Uncorrected Energy

-43.8923

eV/atom

Volume/atom

20.53

Å³

c/a Ratio

0.5361

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1149

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

8.5687

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.430%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3787

smaller = more stable mixing

VEC

5.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.118

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdabw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251608

Reference Citation

The crystal structure and related material properties of Lu2U(SnIr)3 were obtained from the Materials Project database (MP-ID: mp-3251608, 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_Lu2U(SnIr)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32523736
_cell_length_b   7.46622005
_cell_length_c   3.92683861
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.63872348
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2U(SnIr)3
_chemical_formula_sum   'Lu2 U1 Sn3 Ir3'
_cell_volume   184.78419752
_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
  Lu  Lu0  1  0.59474772  0.59652197  0.50000000  1.0
  Lu  Lu1  1  0.40525228  0.00177425  0.50000000  1.0
  U  U2  1  1.00000000  0.41681019  0.50000000  1.0
  Sn  Sn3  1  1.00000000  0.75427445  0.00000000  1.0
  Sn  Sn4  1  0.27185072  0.25790700  0.00000000  1.0
  Sn  Sn5  1  0.72814928  0.98605628  0.00000000  1.0
  Ir  Ir6  1  0.31068030  0.64364878  0.00000000  1.0
  Ir  Ir7  1  0.68931970  0.33296748  0.00000000  1.0
  Ir  Ir8  1  0.00000000  0.01003960  0.50000000  1.0

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