LuNiSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977588 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

LuNiSn

MP-ID

mp-977588

Elements

Sites

Density

10.1817

g/cm³

Volume

229.87

Å³

Cell a

6.9128

Cell b

4.3847

Cell c

7.5839

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
23.44	3.7960	15.8	(0,1,1)
23.44	3.7959	15.8	(0,1,-1)
23.46	3.7919	9.4	(0,0,2)
25.78	3.4564	1.9	(2,0,0)
26.79	3.3273	3.4	(1,-1,-1)
26.79	3.3273	3.4	(1,1,1)
26.79	3.3273	3.4	(1,1,-1)
26.79	3.3273	3.4	(1,-1,1)
26.82	3.3246	6.2	(1,0,-2)
26.82	3.3246	6.2	(1,0,2)
33.00	2.7145	8.1	(2,-1,0)
33.00	2.7144	8.1	(2,1,0)
33.84	2.6492	31.3	(1,-1,-2)
33.84	2.6492	31.4	(1,1,2)
33.84	2.6492	31.4	(1,1,-2)
33.84	2.6492	31.4	(1,-1,2)
35.11	2.5557	67.2	(2,-1,-1)
35.11	2.5557	67.2	(2,1,1)
35.11	2.5557	67.2	(2,1,-1)
35.11	2.5557	67.2	(2,-1,1)
35.13	2.5545	51.8	(2,0,-2)
35.13	2.5544	51.8	(2,0,2)
37.90	2.3742	17.4	(1,0,-3)
37.90	2.3742	17.4	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.65370

eV/atom

Energy/atom

-5.42416

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6216

eV/atom

Volume/atom

19.16

Å³

c/a Ratio

1.0971

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 · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.5825

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.888%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3141

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.333

Related Tasks

Related computation task IDs (5)

aaadpfrf aaadsvgi aaaekudj aaaeuchq aaafxdta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977588

Reference Citation

The crystal structure and related material properties of LuNiSn were obtained from the Materials Project database (MP-ID: mp-977588, 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_LuNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91283688
_cell_length_b   4.38470356
_cell_length_c   7.58387577
_cell_angle_alpha   89.99892528
_cell_angle_beta   90.00046678
_cell_angle_gamma   90.00002819
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuNiSn
_chemical_formula_sum   'Lu4 Ni4 Sn4'
_cell_volume   229.87289025
_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  0.51180069  0.75000821  0.20142922  1.0
  Lu  Lu1  1  0.01182124  0.74999001  0.29852120  1.0
  Lu  Lu2  1  0.98822945  0.25001224  0.70145967  1.0
  Lu  Lu3  1  0.48815976  0.24999289  0.79852619  1.0
  Ni  Ni4  1  0.20685167  0.24998854  0.08528209  1.0
  Ni  Ni5  1  0.70674937  0.25001064  0.41465349  1.0
  Ni  Ni6  1  0.29318299  0.74998564  0.58546942  1.0
  Ni  Ni7  1  0.79319962  0.75001702  0.91463934  1.0
  Sn  Sn8  1  0.81064481  0.25000737  0.08604981  1.0
  Sn  Sn9  1  0.31066488  0.24998847  0.41394099  1.0
  Sn  Sn10  1  0.68935698  0.75000952  0.58607889  1.0
  Sn  Sn11  1  0.18933853  0.74999646  0.91395370  1.0

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