USnIr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080803 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

USnIr

MP-ID

mp-1080803

Elements

Sites

Density

14.1988

g/cm³

Volume

192.60

Å³

Cell a

7.3905

Cell b

7.3899

Cell c

4.0722

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

Yes

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
13.84	6.4002	1.3	(1,0,-1,0)
13.84	6.4001	1.3	(1,-1,0,0)
13.84	6.3997	1.3	(0,1,-1,0)
21.83	4.0722	2.6	(0,0,0,1)
24.08	3.6952	7.5	(2,-1,-1,0)
24.09	3.6950	7.5	(1,1,-2,0)
24.09	3.6949	7.5	(1,-2,1,0)
25.93	3.4357	1.5	(1,0,-1,1)
25.93	3.4357	1.5	(1,-1,0,1)
25.93	3.4356	1.5	(0,1,-1,1)
27.88	3.2001	12.9	(2,0,-2,0)
27.88	3.2001	12.9	(2,-2,0,0)
27.88	3.1998	12.9	(0,2,-2,0)
32.73	2.7365	67.7	(2,-1,-1,1)
32.73	2.7364	67.6	(1,1,-2,1)
32.73	2.7364	67.6	(1,-2,1,1)
35.68	2.5161	100.0	(2,0,-2,1)
35.68	2.5161	100.0	(2,-2,0,1)
35.69	2.5160	100.0	(0,2,-2,1)
37.17	2.4191	16.3	(3,-1,-2,0)
37.17	2.4191	16.3	(3,-2,-1,0)
37.17	2.4190	16.3	(2,1,-3,0)
37.17	2.4190	16.3	(2,-3,1,0)
37.17	2.4189	16.3	(1,2,-3,0)

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Energy Properties

Formation Energy/atom

-0.46602

eV/atom

Energy/atom

-8.51249

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-53.0357

eV/atom

Volume/atom

21.40

Å³

c/a Ratio

0.5510

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.8154

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.035390

μB/Å³

Elastic Properties

Elastic data not available

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

6.6836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.430%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3442

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.118

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

U-rich Multi-Component

Matrix Element

U · 0.333

Related Tasks

Related computation task IDs (5)

aaadneed aaadsnxc aaaekson aaaeubet aaafyiiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080803

Reference Citation

The crystal structure and related material properties of USnIr were obtained from the Materials Project database (MP-ID: mp-1080803, 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_USnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39044986
_cell_length_b   7.38988082
_cell_length_c   4.07219169
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00229007
_symmetry_Int_Tables_number   1
_chemical_formula_structural   USnIr
_chemical_formula_sum   'U3 Sn3 Ir3'
_cell_volume   192.60037650
_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  0.42344432  0.42350108  0.50000000  1.0
  U  U1  1  0.57653518  0.00000610  0.50000000  1.0
  U  U2  1  -0.00005094  0.57650028  0.50000000  1.0
  Sn  Sn3  1  0.75047146  0.75045170  0.00000000  1.0
  Sn  Sn4  1  0.24953544  0.00000602  0.00000000  1.0
  Sn  Sn5  1  0.00003080  0.24953320  -0.00000000  1.0
  Ir  Ir6  1  0.66664893  0.33332926  -0.00000000  1.0
  Ir  Ir7  1  0.33334547  0.66667391  -0.00000000  1.0
  Ir  Ir8  1  0.00003934  0.99999945  0.50000000  1.0

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