Li2Sm2Ni15

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292601 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2Sm2Ni15

MP-ID

mp-3292601

Elements

Sites

Density

8.3469

g/cm³

Volume

237.74

Å³

Cell a

6.2321

Cell b

6.2321

Cell c

6.2321

α Angle

83.52

β Angle

83.52

γ Angle

83.52

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
14.38	6.1604	30.7	(1,0,0)
19.32	4.5952	7.7	(1,1,0)
21.41	4.1508	6.1	(1,0,-1)
22.32	3.9834	2.9	(1,1,1)
25.88	3.4423	28.4	(1,1,-1)
28.99	3.0802	10.5	(2,0,0)
31.12	2.8740	68.1	(2,1,0)
32.45	2.7588	7.0	(2,1,1)
33.83	2.6497	8.3	(2,0,-1)
33.83	2.6497	16.5	(2,-1,0)
36.32	2.4735	4.5	(2,1,-1)
36.32	2.4735	9.0	(2,-1,1)
37.53	2.3964	32.5	(2,-1,-1)
37.53	2.3964	16.2	(1,-2,1)
39.21	2.2976	18.0	(2,0,2)
39.21	2.2976	9.0	(2,2,0)
43.61	2.0754	78.3	(2,0,-2)
44.10	2.0535	100.0	(3,0,0)
44.10	2.0535	100.0	(2,2,-1)
45.10	2.0102	11.9	(3,1,0)
45.10	2.0102	2.4	(1,3,0)
45.54	1.9917	65.4	(2,2,2)
45.58	1.9903	8.6	(3,1,1)
49.52	1.8406	6.9	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.17968

eV/atom

Energy/atom

-13.01995

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0200

eV/atom

Volume/atom

12.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.2420

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.789

Element Family

3d-TM

Solute Fraction

0.211

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6606

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.4921

J/mol·K

Ω Parameter

3.2084

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.740%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3432

smaller = more stable mixing

VEC

8.632

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.659

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6013

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.800

Family

Ni-based Alloy

Matrix Element

Ni · 0.789

Related Tasks

Related computation task IDs (1)

aaahfisn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292601

Reference Citation

The crystal structure and related material properties of Li2Sm2Ni15 were obtained from the Materials Project database (MP-ID: mp-3292601, 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_Li2Sm2Ni15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23207717
_cell_length_b   6.23207626
_cell_length_c   6.23207742
_cell_angle_alpha   83.52276379
_cell_angle_beta   83.52277468
_cell_angle_gamma   83.52277088
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Sm2Ni15
_chemical_formula_sum   'Li2 Sm2 Ni15'
_cell_volume   237.73504242
_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
  Li  Li0  1  0.90639999  0.90639999  0.90639999  1.0
  Li  Li1  1  0.09360001  0.09360001  0.09360001  1.0
  Sm  Sm2  1  0.65703573  0.65703573  0.65703573  1.0
  Sm  Sm3  1  0.34296427  0.34296427  0.34296427  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni7  1  0.69837710  0.30162290  0.00000000  1.0
  Ni  Ni8  1  1.00000000  0.69837710  0.30162290  1.0
  Ni  Ni9  1  0.30162290  1.00000000  0.69837710  1.0
  Ni  Ni10  1  0.00000000  0.30162290  0.69837710  1.0
  Ni  Ni11  1  0.69837710  0.00000000  0.30162290  1.0
  Ni  Ni12  1  0.30162290  0.69837710  1.00000000  1.0
  Ni  Ni13  1  0.34227496  0.34227496  0.84268186  1.0
  Ni  Ni14  1  0.84268186  0.34227496  0.34227496  1.0
  Ni  Ni15  1  0.34227496  0.84268186  0.34227496  1.0
  Ni  Ni16  1  0.65772504  0.65772504  0.15731814  1.0
  Ni  Ni17  1  0.15731814  0.65772504  0.65772504  1.0
  Ni  Ni18  1  0.65772504  0.15731814  0.65772504  1.0

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