Lu2FeIr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203135 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Lu2FeIr3

MP-ID

mp-3203135

Elements

Sites

Density

16.1268

g/cm³

Volume

101.16

Å³

Cell a

5.0577

Cell b

5.0577

Cell c

5.0577

α Angle

64.84

β Angle

64.84

γ Angle

64.84

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
22.38	3.9722	18.6	(1,1,1)
24.13	3.6883	14.2	(1,1,0)
33.04	2.7114	15.9	(1,0,-1)
35.69	2.5157	20.7	(1,1,2)
35.69	2.5157	41.5	(2,1,1)
39.10	2.3038	80.4	(1,-1,1)
39.10	2.3038	40.2	(1,1,-1)
40.27	2.2394	100.0	(2,1,0)
41.33	2.1846	69.8	(2,0,0)
42.54	2.1253	12.7	(2,1,2)
42.54	2.1253	25.5	(2,2,1)
45.68	1.9861	19.8	(2,2,2)
49.42	1.8442	5.7	(2,0,2)
49.42	1.8442	2.9	(2,2,0)
53.90	1.7011	2.3	(2,-1,1)
53.90	1.7011	1.2	(2,1,-1)
54.89	1.6727	2.2	(1,1,3)
54.89	1.6727	4.4	(3,1,1)
57.52	1.6022	1.3	(3,1,2)
59.01	1.5654	2.9	(2,-1,-1)
60.74	1.5249	4.6	(1,0,3)
60.74	1.5249	23.0	(3,1,0)
63.92	1.4564	17.1	(2,-1,2)
63.92	1.4564	8.5	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.86970

eV/atom

Energy/atom

-42.14490

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.1449

eV/atom

Volume/atom

16.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8582

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

3.1193

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.493%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4159

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.235

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.438

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (1)

aaahagjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203135

Reference Citation

The crystal structure and related material properties of Lu2FeIr3 were obtained from the Materials Project database (MP-ID: mp-3203135, 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_Lu2FeIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05771375
_cell_length_b   5.05771384
_cell_length_c   5.05771443
_cell_angle_alpha   64.83554938
_cell_angle_beta   64.83554615
_cell_angle_gamma   64.83555374
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2FeIr3
_chemical_formula_sum   'Lu2 Fe1 Ir3'
_cell_volume   101.15866793
_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  0.62726045  0.62726045  0.62726045  1.0
  Lu  Lu1  1  0.37273955  0.37273955  0.37273955  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir4  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir5  1  0.00000000  0.00000000  0.50000000  1.0

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