NaLi2Sn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1015061 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

NaLi2Sn

MP-ID

mp-1015061

Elements

Sites

Density

2.5242

g/cm³

Volume

102.35

Å³

Cell a

6.4750

Cell b

6.4750

Cell c

6.4750

α Angle

149.09

β Angle

132.31

γ Angle

57.92

Space Group

Immm

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
15.64	5.6653	100.0	(1,1,-1)
18.67	4.7527	68.5	(1,0,0)
27.01	3.3009	28.5	(0,1,0)
29.15	3.0630	22.6	(2,1,-1)
31.04	2.8811	52.4	(0,0,1)
31.58	2.8327	24.9	(2,2,-2)
34.25	2.6178	20.2	(1,-1,1)
34.94	2.5681	57.9	(1,1,0)
35.23	2.5475	14.0	(1,2,-1)
37.86	2.3763	23.3	(2,0,0)
43.52	2.0797	8.7	(3,2,-2)
44.16	2.0511	16.0	(1,0,1)
44.87	2.0199	38.1	(2,2,-1)
47.28	1.9225	16.4	(3,1,-1)
48.03	1.8942	6.6	(2,3,-2)
48.19	1.8884	5.9	(3,3,-3)
49.96	1.8257	10.9	(2,1,0)
53.08	1.7253	5.8	(1,-1,-1)
53.10	1.7248	4.8	(2,-1,1)
55.69	1.6505	7.7	(0,2,0)
56.77	1.6218	7.9	(0,1,1)
58.24	1.5842	3.5	(3,0,0)
58.43	1.5794	13.4	(3,3,-2)
59.34	1.5573	8.4	(1,-1,2)

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Energy Properties

Formation Energy/atom

0.01752

eV/atom

Energy/atom

-2.27477

eV/atom

Energy above Hull

0.3305

eV/atom

Uncorrected Energy

-2.2748

eV/atom

Volume/atom

25.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0077

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1201

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.281%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4321

smaller = more stable mixing

VEC

1.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.082

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Related Tasks

Related computation task IDs (2)

aaacftqd aaadygzh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1015061

Reference Citation

The crystal structure and related material properties of NaLi2Sn were obtained from the Materials Project database (MP-ID: mp-1015061, 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_NaLi2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47497007
_cell_length_b   6.47497007
_cell_length_c   6.47497007
_cell_angle_alpha   149.09290990
_cell_angle_beta   132.30703706
_cell_angle_gamma   57.91987458
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Sn
_chemical_formula_sum   'Na1 Li2 Sn1'
_cell_volume   102.34769822
_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
  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.25810800  0.25810800  0.00000000  1.0
  Li  Li2  1  0.74189200  0.74189200  0.00000000  1.0
  Sn  Sn3  1  0.50000000  0.50000000  0.00000000  1.0

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