Lu2InNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079510 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Lu2InNi2

MP-ID

mp-1079510

Elements

Sites

Density

10.7253

g/cm³

Volume

180.26

Å³

Cell a

3.4427

Cell b

7.2360

Cell c

7.2360

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
17.33	5.1166	1.2	(0,1,1)
24.61	3.6180	3.3	(0,2,0)
25.88	3.4427	2.7	(1,0,0)
27.56	3.2360	26.3	(0,2,1)
31.32	2.8563	11.0	(1,1,1)
35.08	2.5583	13.9	(0,2,2)
36.01	2.4940	51.1	(1,2,0)
38.17	2.3579	100.0	(1,2,1)
39.38	2.2882	44.8	(0,3,1)
45.18	2.0069	4.5	(0,3,2)
50.45	1.8090	1.8	(0,4,0)
52.12	1.7550	15.3	(0,4,1)
52.80	1.7338	1.4	(1,3,2)
53.21	1.7214	14.2	(2,0,0)
53.75	1.7055	6.3	(0,3,3)
56.91	1.6180	4.3	(0,4,2)
57.56	1.6014	1.8	(1,4,0)
59.08	1.5636	18.4	(1,4,1)
60.59	1.5283	18.3	(1,3,3)
60.97	1.5197	6.2	(2,2,1)
65.34	1.4282	4.5	(2,2,2)
68.17	1.3756	17.2	(2,3,1)
70.02	1.3437	1.5	(0,5,2)
71.97	1.3120	11.2	(1,5,1)

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Energy Properties

Formation Energy/atom

-0.53747

eV/atom

Energy/atom

-5.21004

eV/atom

Energy above Hull

0.0191

eV/atom

Uncorrected Energy

-5.2100

eV/atom

Volume/atom

18.03

Å³

c/a Ratio

2.1018

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0013

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

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

0.455

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.400

Related Tasks

Related computation task IDs (6)

aaadirpf aaadnaxk aaadsnir aaaeaetr aaaeubui aaafxdsb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079510

Reference Citation

The crystal structure and related material properties of Lu2InNi2 were obtained from the Materials Project database (MP-ID: mp-1079510, 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   3.44271271
_cell_length_b   7.23597151
_cell_length_c   7.23597151
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2InNi2
_chemical_formula_sum   'Lu4 In2 Ni4'
_cell_volume   180.25797146
_cell_formula_units_Z   2
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  0.17270805  0.67270805  1.0
  Lu  Lu1  1  0.50000000  0.82729195  0.32729195  1.0
  Lu  Lu2  1  0.50000000  0.32729195  0.17270805  1.0
  Lu  Lu3  1  0.50000000  0.67270805  0.82729195  1.0
  In  In4  1  -0.00000000  0.50000000  0.50000000  1.0
  In  In5  1  0.00000000  0.00000000  -0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.62053217  0.12053217  1.0
  Ni  Ni7  1  -0.00000000  0.37946783  0.87946783  1.0
  Ni  Ni8  1  -0.00000000  0.87946783  0.62053217  1.0
  Ni  Ni9  1  0.00000000  0.12053217  0.37946783  1.0

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