Lu2VIr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202873 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Lu2VIr3

MP-ID

mp-3202873

Elements

Sites

Density

15.8108

g/cm³

Volume

102.67

Å³

Cell a

5.0564

Cell b

5.0564

Cell c

5.0564

α Angle

65.67

β Angle

65.67

γ Angle

65.67

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
22.55	3.9427	38.0	(1,1,1)
24.03	3.7028	23.0	(1,0,1)
24.03	3.7028	11.5	(1,1,0)
32.66	2.7417	10.1	(0,1,-1)
32.66	2.7417	20.2	(1,0,-1)
35.77	2.5102	42.8	(1,1,2)
35.77	2.5102	42.8	(1,2,1)
35.77	2.5102	42.8	(2,1,1)
38.68	2.3280	84.8	(1,-1,1)
38.68	2.3280	84.8	(1,1,-1)
38.68	2.3280	84.8	(1,-1,-1)
40.06	2.2510	66.7	(1,0,2)
40.06	2.2510	100.0	(2,0,1)
40.06	2.2510	33.3	(2,1,0)
40.96	2.2034	91.7	(0,2,0)
40.96	2.2034	45.8	(2,0,0)
42.70	2.1174	46.9	(2,1,2)
42.70	2.1174	23.4	(2,2,1)
46.04	1.9713	39.4	(2,2,2)
49.21	1.8514	5.5	(2,0,2)
49.21	1.8514	5.5	(0,2,2)
49.21	1.8514	5.5	(2,2,0)
53.34	1.7175	1.4	(1,-1,2)
53.34	1.7175	2.9	(2,-1,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.99020

eV/atom

Energy/atom

-42.21143

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.2114

eV/atom

Volume/atom

17.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0083

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

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

1.6402

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.534%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4224

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.176

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)

aaahafzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202873

Reference Citation

The crystal structure and related material properties of Lu2VIr3 were obtained from the Materials Project database (MP-ID: mp-3202873, 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_Lu2VIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05641825
_cell_length_b   5.05641878
_cell_length_c   5.05642020
_cell_angle_alpha   65.67018204
_cell_angle_beta   65.67016313
_cell_angle_gamma   65.67017967
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2VIr3
_chemical_formula_sum   'Lu2 V1 Ir3'
_cell_volume   102.66550975
_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  0.62826465  0.62826465  0.62826465  1.0
  Lu  Lu1  1  0.37173535  0.37173535  0.37173535  1.0
  V  V2  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

Get direct link