Li4Nd2ThSn4

High-Entropy Materials HEA

MP-ID: mp-3246914 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Li4Nd2ThSn4

MP-ID

mp-3246914

Elements

Sites

Density

6.5233

g/cm³

Volume

260.44

Å³

Cell a

8.8164

Cell b

8.8164

Cell c

8.8164

α Angle

149.20

β Angle

131.58

γ Angle

58.49

Space Group

Imm2

Point Group

mm2

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
11.50	7.6927	16.5	(1,1,-1)
13.53	6.5443	9.2	(0,1,-1)
13.53	6.5443	9.2	(1,0,0)
19.82	4.4792	16.9	(1,0,-1)
21.24	4.1832	13.7	(1,2,-2)
22.62	3.9301	1.3	(0,0,1)
22.62	3.9301	1.3	(1,-1,0)
23.12	3.8463	4.1	(2,2,-2)
24.62	3.6155	36.6	(1,-1,1)
25.45	3.4998	1.4	(1,1,-2)
25.45	3.4998	1.4	(1,1,0)
25.77	3.4578	28.4	(2,1,-2)
25.77	3.4578	28.4	(1,2,-1)
27.25	3.2721	16.1	(0,2,-2)
31.60	2.8314	33.2	(2,3,-3)
31.81	2.8134	27.0	(0,1,-2)
31.81	2.8134	81.1	(1,0,1)
32.57	2.7489	33.3	(2,2,-3)
32.57	2.7489	100.0	(3,1,-2)
34.03	2.6344	6.8	(1,3,-3)
34.99	2.5642	8.8	(3,3,-3)
35.94	2.4989	2.2	(1,2,-3)
37.78	2.3813	1.9	(1,-2,2)
38.45	2.3410	40.0	(1,-1,-1)

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Energy Properties

Formation Energy/atom

-0.71424

eV/atom

Energy/atom

-22.60905

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6091

eV/atom

Volume/atom

23.68

Å³

c/a Ratio

1.0000

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

Li · 0.364

Element Family

Alkali-AlkEarth

Solute Fraction

0.636

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2637

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5060

J/mol·K

Ω Parameter

0.2467

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.888%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4374

smaller = more stable mixing

VEC

2.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.082

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9115

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctdi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246914

Reference Citation

The crystal structure and related material properties of Li4Nd2ThSn4 were obtained from the Materials Project database (MP-ID: mp-3246914, 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_Li4Nd2ThSn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81641121
_cell_length_b   8.81641023
_cell_length_c   8.81641195
_cell_angle_alpha   149.20327542
_cell_angle_beta   131.57922346
_cell_angle_gamma   58.49021371
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nd2ThSn4
_chemical_formula_sum   'Li4 Nd2 Th1 Sn4'
_cell_volume   260.44045142
_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  0.64127850  0.32764814  0.31363036  1.0
  Li  Li1  1  0.36079068  0.67168374  0.68910794  1.0
  Li  Li2  1  0.01401577  0.32764814  0.68636964  1.0
  Li  Li3  1  0.98257679  0.67168374  0.31089206  1.0
  Nd  Nd4  1  0.63037116  0.13037116  0.50000000  1.0
  Nd  Nd5  1  0.00055538  0.00055538  0.00000000  1.0
  Th  Th6  1  0.37029333  0.87029333  0.50000000  1.0
  Sn  Sn7  1  0.21635285  0.21635285  0.00000000  1.0
  Sn  Sn8  1  0.78661657  0.78661657  1.00000000  1.0
  Sn  Sn9  1  0.69591517  0.49857398  0.19734319  1.0
  Sn  Sn10  1  0.30123079  0.49857398  0.80265681  1.0

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