LiNdSn2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-974887 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LiNdSn2

MP-ID

mp-974887

Elements

Sites

Density

6.5555

g/cm³

Volume

196.87

Å³

Cell a

4.5102

Cell b

4.5541

Cell c

9.8464

α Angle

90.00

β Angle

103.24

γ Angle

90.00

Space Group

Cmcm

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
18.51	4.7924	1.5	(0,0,2)
21.60	4.1134	5.9	(0,1,1)
24.15	3.6848	15.3	(1,0,1)
27.93	3.1949	13.8	(0,0,3)
30.60	2.9211	13.2	(1,0,2)
31.22	2.8646	100.0	(1,1,1)
34.29	2.6155	17.9	(0,1,3)
37.54	2.3962	2.2	(0,0,4)
39.58	2.2771	17.6	(0,2,0)
39.98	2.2551	17.1	(2,0,-1)
42.64	2.1206	8.9	(0,1,4)
43.47	2.0819	3.4	(1,1,3)
45.89	1.9774	1.6	(2,1,0)
46.91	1.9370	5.3	(1,2,1)
47.19	1.9260	7.7	(1,0,4)
49.13	1.8543	6.0	(0,2,3)
49.47	1.8424	5.9	(2,0,2)
50.84	1.7959	6.4	(1,2,2)
51.52	1.7739	1.7	(1,1,4)
53.66	1.7079	10.1	(2,1,2)
55.69	1.6506	1.5	(0,2,4)
56.00	1.6422	1.4	(2,0,3)
56.62	1.6256	2.9	(1,0,5)
57.52	1.6023	12.0	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.56168

eV/atom

Energy/atom

-4.23573

eV/atom

Energy above Hull

0.0239

eV/atom

Uncorrected Energy

-4.2357

eV/atom

Volume/atom

24.61

Å³

c/a Ratio

2.1831

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Sn · 0.500

Element Family

PostTransition-Noble

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

0.1543

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4535

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.661

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.658

Family

Sn-rich Multi-Component

Matrix Element

Sn · 0.500

Related Tasks

Related computation task IDs (3)

aaacdmnr aaaezxzp aaaezytb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974887

Reference Citation

The crystal structure and related material properties of LiNdSn2 were obtained from the Materials Project database (MP-ID: mp-974887, 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_LiNdSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51024400
_cell_length_b   4.55409900
_cell_length_c   9.84641441
_cell_angle_alpha   90.00000000
_cell_angle_beta   103.23995682
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNdSn2
_chemical_formula_sum   'Li2 Nd2 Sn4'
_cell_volume   196.87048947
_cell_formula_units_Z   2
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  0.67582200  0.75000000  0.35164400  1.0
  Li  Li1  1  0.32417800  0.25000000  0.64835600  1.0
  Nd  Nd2  1  0.89362900  0.75000000  0.78725800  1.0
  Nd  Nd3  1  0.10637100  0.25000000  0.21274200  1.0
  Sn  Sn4  1  0.25048400  0.75000000  0.50096800  1.0
  Sn  Sn5  1  0.74951600  0.25000000  0.49903200  1.0
  Sn  Sn6  1  0.54387900  0.75000000  0.08775800  1.0
  Sn  Sn7  1  0.45612100  0.25000000  0.91224200  1.0

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