Lu2InNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1068243 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Lu2InNi2

MP-ID

mp-1068243

Elements

Sites

Density

10.2158

g/cm³

Volume

94.62

Å³

Cell a

3.5332

Cell b

3.8289

Cell c

7.2518

α Angle

105.31

β Angle

90.00

γ Angle

90.00

Space Group

Cmmm

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
12.66	6.9945	5.6	(0,0,1)
24.10	3.6931	3.3	(0,1,0)
25.21	3.5332	3.7	(1,0,0)
25.47	3.4973	11.3	(0,0,2)
28.30	3.1537	3.6	(1,0,1)
30.20	2.9592	50.2	(0,1,1)
35.15	2.5530	100.0	(1,1,0)
36.14	2.4856	72.6	(1,0,2)
38.62	2.3315	16.3	(0,0,3)
39.73	2.2686	21.4	(1,1,1)
39.73	2.2686	21.4	(1,1,-2)
39.91	2.2590	30.8	(0,1,2)
47.49	1.9145	26.0	(0,2,-1)
47.79	1.9032	5.3	(1,1,2)
51.59	1.7716	12.5	(0,1,3)
51.75	1.7666	20.1	(2,0,0)
52.32	1.7486	3.8	(0,0,4)
54.52	1.6833	1.1	(1,2,-1)
54.65	1.6793	1.5	(0,2,1)
54.65	1.6793	1.5	(0,2,-3)
56.21	1.6365	1.1	(1,2,0)
58.26	1.5837	10.7	(1,1,3)
58.26	1.5837	10.7	(1,1,-4)
58.54	1.5768	2.5	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.55653

eV/atom

Energy/atom

-5.22909

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1298

eV/atom

Volume/atom

18.92

Å³

c/a Ratio

2.0525

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Lu · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.9275

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.593%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2961

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.400

Related Tasks

Related computation task IDs (5)

aaaciukw aaadsmjl aaaemmbg aaaeuuin aaafcasl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1068243

Reference Citation

The crystal structure and related material properties of Lu2InNi2 were obtained from the Materials Project database (MP-ID: mp-1068243, 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…

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Raw CIF Data

# generated using pymatgen
data_Lu2InNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53319935
_cell_length_b   3.82893899
_cell_length_c   7.25179310
_cell_angle_alpha   105.30750515
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2InNi2
_chemical_formula_sum   'Lu2 In1 Ni2'
_cell_volume   94.62469922
_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  0.50000000  0.63989253  0.27978505  1.0
  Lu  Lu1  1  0.50000000  0.36010747  0.72021495  1.0
  In  In2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.00000000  0.80156190  0.60312479  1.0
  Ni  Ni4  1  0.00000000  0.19843810  0.39687521  1.0

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