LuSnIr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079958 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LuSnIr

MP-ID

mp-1079958

Elements

Sites

Density

13.3449

g/cm³

Volume

181.38

Å³

Cell a

7.4737

Cell b

7.4737

Cell c

3.7497

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
23.81	3.7368	11.9	(2,-1,-1,0)
27.49	3.2446	9.9	(1,0,-1,1)
27.56	3.2362	5.2	(2,0,-2,0)
33.87	2.6469	93.9	(2,-1,-1,1)
36.68	2.4499	100.0	(2,0,-2,1)
36.74	2.4463	34.7	(3,-1,-2,0)
41.87	2.1575	59.2	(3,0,-3,0)
44.21	2.0489	36.9	(3,-1,-2,1)
48.56	1.8749	26.0	(0,0,0,2)
48.69	1.8700	1.1	(3,0,-3,1)
48.74	1.8684	7.1	(4,-2,-2,0)
50.87	1.7951	11.9	(4,-1,-3,0)
54.78	1.6758	2.5	(2,-1,-1,2)
54.90	1.6723	1.8	(2,2,-4,1)
54.90	1.6723	3.5	(4,-2,-2,1)
56.75	1.6223	1.4	(2,0,-2,2)
56.87	1.6191	6.9	(4,-1,-3,1)
56.87	1.6191	3.4	(4,-3,-1,1)
56.91	1.6181	1.0	(4,0,-4,0)
62.40	1.4881	5.1	(2,1,-3,2)
62.40	1.4881	10.2	(3,-1,-2,2)
62.56	1.4849	2.6	(5,-2,-3,0)
66.02	1.4152	31.4	(3,0,-3,2)
66.16	1.4124	5.2	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.85363

eV/atom

Energy/atom

-6.64353

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.3416

eV/atom

Volume/atom

20.15

Å³

c/a Ratio

0.5017

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.333

Element Family

Lanthanide

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

7.4307

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.430%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3942

smaller = more stable mixing

VEC

5.000

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

Lu-rich Multi-Component

Matrix Element

Lu · 0.333

Related Tasks

Related computation task IDs (5)

aaadndjn aaadszhy aaaemtxn aaaerlti aaafcpnq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079958

Reference Citation

The crystal structure and related material properties of LuSnIr were obtained from the Materials Project database (MP-ID: mp-1079958, 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_LuSnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47366730
_cell_length_b   7.47366730
_cell_length_c   3.74972253
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999518
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuSnIr
_chemical_formula_sum   'Lu3 Sn3 Ir3'
_cell_volume   181.38330293
_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
  Lu  Lu0  1  0.00000000  0.40254252  0.50000000  1.0
  Lu  Lu1  1  0.59745748  0.59745748  0.50000000  1.0
  Lu  Lu2  1  0.40254252  0.00000000  0.50000000  1.0
  Sn  Sn3  1  -0.00000000  0.73413377  0.00000000  1.0
  Sn  Sn4  1  0.26586623  0.26586623  0.00000000  1.0
  Sn  Sn5  1  0.73413377  -0.00000000  -0.00000000  1.0
  Ir  Ir6  1  0.33333300  0.66666700  0.00000000  1.0
  Ir  Ir7  1  0.66666700  0.33333300  0.00000000  1.0
  Ir  Ir8  1  -0.00000000  0.00000000  0.50000000  1.0

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