Li2NdYSi3

High-Entropy Materials HEA

MP-ID: mp-3247382 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2NdYSi3

MP-ID

mp-3247382

Elements

Sites

Density

4.0952

g/cm³

Volume

268.66

Å³

Cell a

9.3486

Cell b

9.3486

Cell c

6.8306

α Angle

90.00

β Angle

90.00

γ Angle

153.25

Space Group

Cmcm

Point Group

mmm

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
9.72	9.0951	45.3	(1,-1,0)
21.12	4.2073	39.7	(1,0,0)
23.50	3.7854	43.9	(2,-2,1)
25.30	3.5208	3.2	(2,-1,0)
26.09	3.4153	34.5	(0,0,2)
28.52	3.1295	24.8	(2,-1,1)
32.31	2.7710	22.3	(3,-3,1)
33.80	2.6516	70.8	(1,0,2)
34.80	2.5780	100.0	(3,-2,1)
39.64	2.2738	8.5	(4,-4,0)
41.78	2.1623	21.2	(1,1,0)
41.87	2.1574	1.6	(4,-4,1)
43.00	2.1036	2.6	(2,0,0)
44.50	2.0359	20.9	(2,-2,3)
48.07	1.8927	2.1	(4,-4,2)
48.49	1.8775	6.4	(1,-3,1)
48.49	1.8775	6.4	(3,-1,1)
48.81	1.8657	3.9	(4,-3,2)
49.80	1.8310	2.2	(4,-5,0)
49.80	1.8310	2.2	(5,-4,0)
49.92	1.8269	11.5	(1,1,2)
50.10	1.8206	11.3	(3,-3,3)
50.15	1.8190	7.6	(5,-5,0)
51.88	1.7625	15.6	(3,-2,3)

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Energy Properties

Formation Energy/atom

-0.67816

eV/atom

Energy/atom

-12.22478

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.2248

eV/atom

Volume/atom

19.19

Å³

c/a Ratio

0.7307

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

Si · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.4160

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.833%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4133

smaller = more stable mixing

VEC

2.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.048

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctvi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247382

Reference Citation

The crystal structure and related material properties of Li2NdYSi3 were obtained from the Materials Project database (MP-ID: mp-3247382, 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_Li2NdYSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.34860237
_cell_length_b   9.34860280
_cell_length_c   6.83061916
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.25367840
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NdYSi3
_chemical_formula_sum   'Li4 Nd2 Y2 Si6'
_cell_volume   268.66163661
_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  0.19068168  0.80931832  0.06060361  1.0
  Li  Li1  1  0.19068168  0.80931832  0.43939639  1.0
  Li  Li2  1  0.80931832  0.19068168  0.93939639  1.0
  Li  Li3  1  0.80931832  0.19068168  0.56060361  1.0
  Nd  Nd4  1  0.55407034  0.44592966  0.25000000  1.0
  Nd  Nd5  1  0.44592966  0.55407034  0.75000000  1.0
  Y  Y6  1  0.34311021  0.65688979  0.25000000  1.0
  Y  Y7  1  0.65688979  0.34311021  0.75000000  1.0
  Si  Si8  1  0.72342869  0.27657131  0.25000000  1.0
  Si  Si9  1  0.27657131  0.72342869  0.75000000  1.0
  Si  Si10  1  0.05862799  0.94137201  0.92377942  1.0
  Si  Si11  1  0.94137201  0.05862799  0.07622058  1.0
  Si  Si12  1  0.94137201  0.05862799  0.42377942  1.0
  Si  Si13  1  0.05862799  0.94137201  0.57622058  1.0

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