Lu2TaIr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202639 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Lu2TaIr3

MP-ID

mp-3202639

Elements

Sites

Density

16.8613

g/cm³

Volume

109.07

Å³

Cell a

5.5689

Cell b

5.1798

Cell c

5.5689

α Angle

57.48

β Angle

60.00

γ Angle

57.48

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
19.80	4.4843	7.6	(0,0,1)
19.80	4.4843	15.3	(1,1,1)
21.89	4.0611	6.4	(0,1,0)
32.15	2.7845	32.9	(1,1,2)
32.15	2.7845	16.5	(2,1,1)
34.84	2.5752	14.9	(0,1,-1)
34.84	2.5752	29.9	(1,2,1)
38.04	2.3655	36.8	(0,1,2)
38.04	2.3655	73.6	(2,1,2)
39.23	2.2965	100.0	(1,0,2)
39.23	2.2965	100.0	(2,2,1)
40.22	2.2421	42.9	(0,0,2)
40.22	2.2421	85.8	(2,2,2)
41.52	2.1748	50.8	(1,2,0)
41.52	2.1748	25.4	(0,2,1)
44.63	2.0305	36.4	(0,2,0)
48.13	1.8906	15.4	(2,2,0)
48.13	1.8906	7.7	(0,2,2)
50.63	1.8028	1.3	(1,1,3)
50.63	1.8028	1.3	(2,2,3)
50.63	1.8028	1.3	(3,2,2)
57.31	1.6076	3.2	(0,1,3)
57.31	1.6076	3.2	(3,2,3)
57.31	1.6076	3.2	(3,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.99611

eV/atom

Energy/atom

-47.96771

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-47.9677

eV/atom

Volume/atom

18.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

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

1.4144

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.659%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4335

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.217

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)

aaahafql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202639

Reference Citation

The crystal structure and related material properties of Lu2TaIr3 were obtained from the Materials Project database (MP-ID: mp-3202639, 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_Lu2TaIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56894122
_cell_length_b   5.17975007
_cell_length_c   5.56894270
_cell_angle_alpha   57.48173234
_cell_angle_beta   60.00000288
_cell_angle_gamma   57.48172394
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2TaIr3
_chemical_formula_sum   'Lu2 Ta1 Ir3'
_cell_volume   109.07220901
_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  0.25276522  0.24170234  0.25276522  1.0
  Lu  Lu1  1  0.99723478  0.00829766  0.99723478  1.0
  Ta  Ta2  1  0.62500000  0.12500000  0.62500000  1.0
  Ir  Ir3  1  0.62500000  0.62500000  0.12500000  1.0
  Ir  Ir4  1  0.12500000  0.62500000  0.62500000  1.0
  Ir  Ir5  1  0.62500000  0.62500000  0.62500000  1.0

Get direct link