Lu2MnIr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201233 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Lu2MnIr3

MP-ID

mp-3201233

Elements

Sites

Density

15.8672

g/cm³

Volume

102.72

Å³

Cell a

5.0996

Cell b

5.0996

Cell c

5.0996

α Angle

64.34

β Angle

64.34

γ Angle

64.34

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
22.10	4.0219	16.3	(1,1,1)
23.99	3.7091	7.9	(1,0,1)
23.99	3.7091	4.0	(1,1,0)
32.99	2.7153	4.2	(0,1,-1)
32.99	2.7153	8.5	(1,0,-1)
35.35	2.5391	35.2	(1,2,1)
35.35	2.5391	17.6	(2,1,1)
39.02	2.3081	100.0	(1,1,-1)
40.07	2.2504	40.5	(1,0,2)
40.07	2.2504	40.5	(2,1,0)
41.20	2.1909	38.2	(0,2,0)
41.20	2.1909	19.1	(2,0,0)
42.09	2.1470	32.2	(2,2,1)
45.08	2.0110	16.3	(2,2,2)
49.13	1.8546	4.7	(2,0,2)
49.13	1.8546	2.3	(2,2,0)
53.76	1.7051	1.5	(1,-1,2)
53.76	1.7051	1.5	(2,1,-1)
54.48	1.6841	1.8	(1,1,3)
54.48	1.6841	1.8	(1,3,1)
54.48	1.6841	1.8	(3,1,1)
58.91	1.5677	1.6	(2,-1,-1)
60.45	1.5314	15.4	(1,3,0)
60.45	1.5314	7.7	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.94611

eV/atom

Energy/atom

-42.26630

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.2663

eV/atom

Volume/atom

17.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0867

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030050

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

2.1635

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.359%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4286

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.801

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (1)

aaahadoj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201233

Reference Citation

The crystal structure and related material properties of Lu2MnIr3 were obtained from the Materials Project database (MP-ID: mp-3201233, 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_Lu2MnIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09962713
_cell_length_b   5.09962767
_cell_length_c   5.09962808
_cell_angle_alpha   64.34145141
_cell_angle_beta   64.34145007
_cell_angle_gamma   64.34145667
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2MnIr3
_chemical_formula_sum   'Lu2 Mn1 Ir3'
_cell_volume   102.71893626
_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  0.62675762  0.62675762  0.62675762  1.0
  Lu  Lu1  1  0.37324238  0.37324238  0.37324238  1.0
  Mn  Mn2  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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