Lu2NiSn6

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31136 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Lu2NiSn6

MP-ID

mp-31136

Elements

Sites

Density

8.8721

g/cm³

Volume

209.79

Å³

Cell a

4.2965

Cell b

4.3509

Cell c

11.4263

α Angle

90.00

β Angle

100.84

γ Angle

90.00

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
7.88	11.2225	1.8	(0,0,1)
21.91	4.0567	1.2	(0,1,1)
23.88	3.7259	9.6	(1,0,1)
25.91	3.4384	9.9	(0,1,2)
29.49	3.0292	5.2	(1,1,0)
31.54	2.8366	4.7	(0,1,3)
31.62	2.8300	60.6	(1,1,1)
31.90	2.8056	31.8	(0,0,4)
34.92	2.5697	2.2	(1,0,3)
35.53	2.5268	100.0	(1,1,2)
38.17	2.3579	2.6	(0,1,4)
40.18	2.2445	1.0	(0,0,5)
40.78	2.2126	10.9	(1,1,3)
41.51	2.1755	28.9	(0,2,0)
41.88	2.1569	10.0	(1,0,4)
42.06	2.1483	27.9	(2,0,-1)
45.47	1.9947	2.1	(0,1,5)
47.02	1.9325	3.9	(1,1,4)
48.45	1.8787	2.8	(1,2,1)
48.68	1.8704	1.5	(0,0,6)
49.45	1.8432	2.2	(1,0,5)
50.07	1.8219	3.3	(2,1,1)
53.28	1.7192	15.5	(0,2,4)
53.31	1.7184	3.5	(0,1,6)

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Energy Properties

Formation Energy/atom

-0.39055

eV/atom

Energy/atom

-4.71065

eV/atom

Energy above Hull

0.0048

eV/atom

Uncorrected Energy

-26.6983

eV/atom

Volume/atom

23.31

Å³

c/a Ratio

2.6594

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

K_VRH

65.165

GPa

G_VRH

38.649

GPa

Young's Modulus E

96.808

GPa

Poisson Ratio ν

0.252

Pugh Ratio K/G

1.686

Vickers Hardness Est.

6.206

GPa

Ductility

Ductile

Anisotropy

0.262

Lame λ

39.399

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

1.2655

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2843

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.740

Family

Sn-rich Multi-Component

Matrix Element

Sn · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2620

Homogeneous Poisson ν

0.2520

Debye Temperature

273.6

Sound Velocity

2,317.8

m/s

Homogeneity

0.2520

Related Tasks

Related computation task IDs (5)

aaadnenx aaadrndo aaaemjma aaaerlsx aaafiwfx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31136

Reference Citation

The crystal structure and related material properties of Lu2NiSn6 were obtained from the Materials Project database (MP-ID: mp-31136, 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_Lu2NiSn6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29651804
_cell_length_b   4.35090524
_cell_length_c   11.42627665
_cell_angle_alpha   90.00000000
_cell_angle_beta   100.83669698
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2NiSn6
_chemical_formula_sum   'Lu2 Ni1 Sn6'
_cell_volume   209.79075811
_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  0.17754127  -0.00000000  0.35508053  1.0
  Lu  Lu1  1  0.82245873  -0.00000000  0.64491947  1.0
  Ni  Ni2  1  0.50000000  0.50000000  -0.00000000  1.0
  Sn  Sn3  1  0.70526429  0.50000000  0.41052858  1.0
  Sn  Sn4  1  0.57003692  0.00000000  0.14007283  1.0
  Sn  Sn5  1  0.42996308  -0.00000000  0.85992717  1.0
  Sn  Sn6  1  0.92947648  0.50000000  0.85895295  1.0
  Sn  Sn7  1  0.07052352  0.50000000  0.14104705  1.0
  Sn  Sn8  1  0.29473571  0.50000000  0.58947142  1.0

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