LuNi5Sn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-865201 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

LuNi5Sn

MP-ID

mp-865201

Elements

Sites

Density

10.2213

g/cm³

Volume

381.55

Å³

Cell a

4.7785

Cell b

7.9032

Cell c

10.1031

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
17.56	5.0516	1.5	(0,0,2)
20.56	4.3197	6.1	(1,0,1)
20.87	4.2564	1.5	(0,1,2)
22.50	3.9516	5.3	(0,2,0)
23.47	3.7905	10.1	(1,1,1)
24.18	3.6801	2.4	(0,2,1)
28.07	3.1783	2.1	(1,1,2)
28.68	3.1124	11.0	(0,2,2)
28.82	3.0982	1.1	(0,1,3)
29.33	3.0452	4.7	(1,2,0)
30.66	2.9157	10.5	(1,2,1)
32.53	2.7528	37.6	(1,0,3)
34.50	2.5996	30.8	(1,1,3)
35.01	2.5632	1.8	(0,2,3)
37.38	2.4059	49.0	(0,1,4)
37.65	2.3893	42.1	(2,0,0)
38.54	2.3359	24.8	(0,3,2)
39.91	2.2587	84.1	(1,2,3)
40.09	2.2491	100.0	(1,3,1)
40.44	2.2306	7.3	(2,1,1)
41.82	2.1599	23.1	(2,0,2)
42.05	2.1489	2.5	(1,1,4)
43.11	2.0985	17.6	(1,3,2)
43.43	2.0835	7.5	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.38051

eV/atom

Energy/atom

-5.72793

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8804

eV/atom

Volume/atom

13.63

Å³

c/a Ratio

2.1143

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1289

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.714

Element Family

3d-TM

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

1.4251

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.874%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2275

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.347

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.781

Family

Ni-based Alloy

Matrix Element

Ni · 0.714

Related Tasks

Related computation task IDs (4)

aaachzwp aaadqxib aaaetiim aaagaior

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865201

Reference Citation

The crystal structure and related material properties of LuNi5Sn were obtained from the Materials Project database (MP-ID: mp-865201, 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_LuNi5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77849312
_cell_length_b   7.90320916
_cell_length_c   10.10311673
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuNi5Sn
_chemical_formula_sum   'Lu4 Ni20 Sn4'
_cell_volume   381.54855368
_cell_formula_units_Z   4
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  0.75000000  0.24566680  0.56044640  1.0
  Lu  Lu1  1  0.25000000  0.25433320  0.06044640  1.0
  Lu  Lu2  1  0.75000000  0.74566680  0.93955360  1.0
  Lu  Lu3  1  0.25000000  0.75433320  0.43955360  1.0
  Ni  Ni4  1  0.75000000  0.91440836  0.48266271  1.0
  Ni  Ni5  1  0.25000000  0.58559164  0.98266271  1.0
  Ni  Ni6  1  0.75000000  0.41440836  0.01733729  1.0
  Ni  Ni7  1  0.25000000  0.08559164  0.51733729  1.0
  Ni  Ni8  1  0.25000000  0.18888902  0.74196722  1.0
  Ni  Ni9  1  0.75000000  0.31111098  0.24196722  1.0
  Ni  Ni10  1  0.25000000  0.68888902  0.75803278  1.0
  Ni  Ni11  1  0.75000000  0.81111098  0.25803278  1.0
  Ni  Ni12  1  0.75000000  0.54712959  0.40115370  1.0
  Ni  Ni13  1  0.25000000  0.95287041  0.90115370  1.0
  Ni  Ni14  1  0.75000000  0.04712959  0.09884630  1.0
  Ni  Ni15  1  0.25000000  0.45287041  0.59884630  1.0
  Ni  Ni16  1  0.49901626  0.06625895  0.30951663  1.0
  Ni  Ni17  1  0.50098374  0.43374105  0.80951663  1.0
  Ni  Ni18  1  0.00098374  0.56625895  0.19048337  1.0
  Ni  Ni19  1  0.99901626  0.93374105  0.69048337  1.0
  Ni  Ni20  1  0.50098374  0.93374105  0.69048337  1.0
  Ni  Ni21  1  0.49901626  0.56625895  0.19048337  1.0
  Ni  Ni22  1  0.99901626  0.43374105  0.80951663  1.0
  Ni  Ni23  1  0.00098374  0.06625895  0.30951663  1.0
  Sn  Sn24  1  0.75000000  0.63969866  0.63930499  1.0
  Sn  Sn25  1  0.25000000  0.86030134  0.13930499  1.0
  Sn  Sn26  1  0.75000000  0.13969866  0.86069501  1.0
  Sn  Sn27  1  0.25000000  0.36030134  0.36069501  1.0

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