Lu5(In2Ni)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-646321 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Lu5(In2Ni)2

MP-ID

mp-646321

Elements

Sites

Density

10.0772

g/cm³

Volume

478.36

Å³

Cell a

3.5208

Cell b

7.7727

Cell c

17.4801

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
19.04	4.6622	2.7	(0,1,3)
23.35	3.8093	2.4	(0,1,4)
25.08	3.5511	11.7	(0,2,2)
25.30	3.5208	6.8	(1,0,0)
27.59	3.2332	2.8	(0,2,3)
27.98	3.1884	17.9	(0,1,5)
28.29	3.1545	1.3	(1,1,1)
29.67	3.0108	5.1	(1,1,2)
30.69	2.9134	4.3	(0,0,6)
30.79	2.9041	3.3	(0,2,4)
31.85	2.8096	20.1	(1,1,3)
32.66	2.7417	17.5	(1,0,4)
32.83	2.7280	26.3	(0,1,6)
34.37	2.6093	3.3	(1,2,0)
34.51	2.5991	4.2	(0,2,5)
34.69	2.5855	92.7	(1,1,4)
34.76	2.5807	23.1	(1,2,1)
35.01	2.5629	19.3	(0,3,1)
35.92	2.5002	100.0	(1,2,2)
36.16	2.4841	45.4	(0,3,2)
37.78	2.3814	37.6	(1,2,3)
37.84	2.3775	34.2	(0,1,7)
38.01	2.3674	5.3	(0,3,3)
38.08	2.3633	34.8	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.51473

eV/atom

Energy/atom

-4.62431

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.3020

eV/atom

Volume/atom

21.74

Å³

c/a Ratio

4.9648

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

Lu · 0.455

Element Family

Lanthanide

Solute Fraction

0.545

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0362

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6150

J/mol·K

Ω Parameter

1.9922

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.454%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2792

smaller = more stable mixing

VEC

3.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.818

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9432

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.494

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.455

Related Tasks

Related computation task IDs (5)

aaadottb aaadutpn aaaetsph aaafomxn aaagakbx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-646321

Reference Citation

The crystal structure and related material properties of Lu5(In2Ni)2 were obtained from the Materials Project database (MP-ID: mp-646321, 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_Lu5(In2Ni)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52078599
_cell_length_b   7.77267642
_cell_length_c   17.48009995
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu5(In2Ni)2
_chemical_formula_sum   'Lu10 In8 Ni4'
_cell_volume   478.35919590
_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  -0.00000000  0.88514407  0.08822916  1.0
  Lu  Lu1  1  -0.00000000  0.75427003  0.27900552  1.0
  Lu  Lu2  1  0.00000000  0.74572997  0.77900552  1.0
  Lu  Lu3  1  -0.00000000  0.38514407  0.41177084  1.0
  Lu  Lu4  1  -0.00000000  0.11485593  0.91177084  1.0
  Lu  Lu5  1  -0.00000000  0.24572997  0.72099448  1.0
  Lu  Lu6  1  -0.00000000  0.50000000  -0.00000000  1.0
  Lu  Lu7  1  0.00000000  0.25427003  0.22099448  1.0
  Lu  Lu8  1  -0.00000000  0.61485593  0.58822916  1.0
  Lu  Lu9  1  -0.00000000  0.00000000  0.50000000  1.0
  In  In10  1  0.50000000  0.20632948  0.06818958  1.0
  In  In11  1  0.50000000  0.42532985  0.84805773  1.0
  In  In12  1  0.50000000  0.57467015  0.15194227  1.0
  In  In13  1  0.50000000  0.07467015  0.34805773  1.0
  In  In14  1  0.50000000  0.92532985  0.65194227  1.0
  In  In15  1  0.50000000  0.79367052  0.93181042  1.0
  In  In16  1  0.50000000  0.70632948  0.43181042  1.0
  In  In17  1  0.50000000  0.29367052  0.56818958  1.0
  Ni  Ni18  1  0.50000000  0.97295924  0.19593676  1.0
  Ni  Ni19  1  0.50000000  0.02704076  0.80406324  1.0
  Ni  Ni20  1  0.50000000  0.52704076  0.69593676  1.0
  Ni  Ni21  1  0.50000000  0.47295924  0.30406324  1.0

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