Lu3Si3Ir

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295269 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Lu3Si3Ir

MP-ID

mp-3295269

Elements

Sites

Density

10.2822

g/cm³

Volume

517.68

Å³

Cell a

4.1584

Cell b

10.3934

Cell c

11.9778

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
11.27	7.8501	4.6	(0,1,1)
14.79	5.9889	1.7	(0,0,2)
17.09	5.1891	3.1	(0,1,2)
18.61	4.7673	4.7	(0,2,1)
22.65	3.9250	1.1	(0,2,2)
23.04	3.8608	14.6	(1,1,0)
23.87	3.7271	2.3	(0,1,3)
24.22	3.6747	12.1	(1,1,1)
26.09	3.4157	18.7	(1,0,2)
26.79	3.3280	1.6	(0,3,1)
27.49	3.2450	4.9	(1,1,2)
28.19	3.1661	3.8	(0,2,3)
28.48	3.1338	2.2	(1,2,1)
31.08	2.8774	23.9	(0,1,4)
31.34	2.8544	11.2	(1,2,2)
32.25	2.7754	14.9	(1,1,3)
33.67	2.6617	8.3	(1,3,0)
34.27	2.6167	4.8	(0,3,3)
34.52	2.5984	30.0	(1,3,1)
34.52	2.5983	21.1	(0,4,0)
34.57	2.5945	1.7	(0,2,4)
35.35	2.5393	13.7	(0,4,1)
35.64	2.5190	100.0	(1,2,3)
36.96	2.4323	22.1	(1,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.03149

eV/atom

Energy/atom

-28.59153

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5915

eV/atom

Volume/atom

18.49

Å³

c/a Ratio

2.8804

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

7.3084

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.728%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3624

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.215

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.495

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.429

Related Tasks

Related computation task IDs (1)

aaahfmrd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295269

Reference Citation

The crystal structure and related material properties of Lu3Si3Ir were obtained from the Materials Project database (MP-ID: mp-3295269, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Lu3Si3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15839696
_cell_length_b   10.39334511
_cell_length_c   11.97784170
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Si3Ir
_chemical_formula_sum   'Lu12 Si12 Ir4'
_cell_volume   517.67818235
_cell_formula_units_Z   4
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  0.25000000  0.87983584  0.02035275  1.0
  Lu  Lu1  1  0.25000000  0.62016416  0.52035275  1.0
  Lu  Lu2  1  0.75000000  0.12016416  0.97964725  1.0
  Lu  Lu3  1  0.75000000  0.37983584  0.47964725  1.0
  Lu  Lu4  1  0.25000000  0.91916568  0.60283600  1.0
  Lu  Lu5  1  0.25000000  0.58083432  0.10283600  1.0
  Lu  Lu6  1  0.75000000  0.08083432  0.39716400  1.0
  Lu  Lu7  1  0.75000000  0.41916568  0.89716400  1.0
  Lu  Lu8  1  0.25000000  0.65942877  0.80027066  1.0
  Lu  Lu9  1  0.25000000  0.84057123  0.30027066  1.0
  Lu  Lu10  1  0.75000000  0.34057123  0.19972934  1.0
  Lu  Lu11  1  0.75000000  0.15942877  0.69972934  1.0
  Si  Si12  1  0.25000000  0.01196495  0.82115469  1.0
  Si  Si13  1  0.25000000  0.48803505  0.32115469  1.0
  Si  Si14  1  0.75000000  0.98803505  0.17884531  1.0
  Si  Si15  1  0.75000000  0.51196495  0.67884531  1.0
  Si  Si16  1  0.25000000  0.24746703  0.84119052  1.0
  Si  Si17  1  0.25000000  0.25253297  0.34119052  1.0
  Si  Si18  1  0.75000000  0.75253297  0.15880948  1.0
  Si  Si19  1  0.75000000  0.74746703  0.65880948  1.0
  Si  Si20  1  0.25000000  0.19748796  0.54382688  1.0
  Si  Si21  1  0.25000000  0.30251204  0.04382688  1.0
  Si  Si22  1  0.75000000  0.80251204  0.45617312  1.0
  Si  Si23  1  0.75000000  0.69748796  0.95617312  1.0
  Ir  Ir24  1  0.25000000  0.38968320  0.67881777  1.0
  Ir  Ir25  1  0.25000000  0.11031680  0.17881777  1.0
  Ir  Ir26  1  0.75000000  0.61031680  0.32118223  1.0
  Ir  Ir27  1  0.75000000  0.88968320  0.82118223  1.0

Get direct link