Li2TbNdSi3

High-Entropy Materials HEA

MP-ID: mp-3249002 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2TbNdSi3

MP-ID

mp-3249002

Elements

Sites

Density

4.9504

g/cm³

Volume

269.23

Å³

Cell a

9.3617

Cell b

9.3617

Cell c

6.8236

α Angle

90.00

β Angle

90.00

γ Angle

153.24

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
9.71	9.1076	23.6	(1,-1,0)
16.23	5.4609	15.8	(1,-1,1)
19.49	4.5538	3.1	(2,-2,0)
21.08	4.2146	67.1	(1,0,0)
23.49	3.7878	77.4	(2,-2,1)
24.83	3.5857	7.3	(1,0,1)
25.25	3.5265	9.5	(2,-1,0)
25.25	3.5265	9.5	(1,-2,0)
26.12	3.4118	59.9	(0,0,2)
28.49	3.1329	20.6	(2,-1,1)
32.10	2.7882	1.7	(3,-2,0)
32.27	2.7737	30.2	(3,-3,1)
32.80	2.7305	2.8	(2,-2,2)
33.80	2.6518	100.0	(1,0,2)
34.76	2.5811	79.6	(3,-2,1)
34.76	2.5811	79.6	(2,-3,1)
36.65	2.4521	8.4	(2,-1,2)
39.58	2.2769	9.3	(4,-4,0)
39.74	2.2680	3.3	(3,-3,2)
41.70	2.1661	32.3	(1,1,0)
41.82	2.1598	6.9	(4,-4,1)
41.84	2.1590	1.1	(3,-2,2)
42.92	2.1073	1.3	(2,0,0)
44.53	2.0348	31.0	(2,-2,3)

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Energy Properties

Formation Energy/atom

-0.68022

eV/atom

Energy/atom

-13.78581

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7858

eV/atom

Volume/atom

19.23

Å³

c/a Ratio

0.7289

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

0.6843

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.339%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4241

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.714

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249002

Reference Citation

The crystal structure and related material properties of Li2TbNdSi3 were obtained from the Materials Project database (MP-ID: mp-3249002, 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_Li2TbNdSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36167316
_cell_length_b   9.36167251
_cell_length_c   6.82355653
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.24386686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TbNdSi3
_chemical_formula_sum   'Li4 Tb2 Nd2 Si6'
_cell_volume   269.22627414
_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  0.19046403  0.80953597  0.06035022  1.0
  Li  Li1  1  0.19046403  0.80953597  0.43964978  1.0
  Li  Li2  1  0.80953597  0.19046403  0.93964978  1.0
  Li  Li3  1  0.80953597  0.19046403  0.56035022  1.0
  Tb  Tb4  1  0.34286806  0.65713194  0.25000000  1.0
  Tb  Tb5  1  0.65713194  0.34286806  0.75000000  1.0
  Nd  Nd6  1  0.55387597  0.44612403  0.25000000  1.0
  Nd  Nd7  1  0.44612403  0.55387597  0.75000000  1.0
  Si  Si8  1  0.72299773  0.27700227  0.25000000  1.0
  Si  Si9  1  0.27700227  0.72299773  0.75000000  1.0
  Si  Si10  1  0.05861920  0.94138080  0.92377020  1.0
  Si  Si11  1  0.94138080  0.05861920  0.07622980  1.0
  Si  Si12  1  0.94138080  0.05861920  0.42377020  1.0
  Si  Si13  1  0.05861920  0.94138080  0.57622980  1.0

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