Li2NdTmSi3

High-Entropy Materials HEA

MP-ID: mp-3247291 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2NdTmSi3

MP-ID

mp-3247291

Elements

Sites

Density

5.1730

g/cm³

Volume

264.07

Å³

Cell a

9.2656

Cell b

9.2656

Cell c

6.8440

α Angle

90.00

β Angle

90.00

γ Angle

153.29

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
9.81	9.0151	12.0	(1,-1,0)
16.26	5.4511	12.7	(1,-1,1)
19.70	4.5075	2.9	(2,-2,0)
21.34	4.1642	42.0	(1,0,0)
23.63	3.7644	49.2	(2,-2,1)
25.03	3.5575	5.7	(1,0,1)
25.55	3.4863	13.1	(2,-1,0)
26.04	3.4220	39.0	(0,0,2)
28.74	3.1065	11.4	(2,-1,1)
32.54	2.7515	18.6	(3,-3,1)
32.86	2.7256	2.3	(2,-2,2)
33.91	2.6438	62.2	(1,0,2)
35.08	2.5579	100.0	(3,-2,1)
36.80	2.4421	6.4	(2,-1,2)
39.93	2.2580	2.1	(3,-3,2)
40.00	2.2538	5.1	(4,-4,0)
42.22	2.1407	5.0	(4,-4,1)
42.23	2.1400	19.8	(1,1,0)
44.51	2.0355	19.7	(2,-2,3)
45.33	2.0008	2.2	(1,0,3)
45.54	1.9920	1.9	(2,0,1)
48.36	1.8822	1.2	(4,-4,2)
48.96	1.8604	14.5	(3,-1,1)
50.21	1.8170	8.9	(3,-3,3)

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Energy Properties

Formation Energy/atom

-0.66064

eV/atom

Energy/atom

-14.32261

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3226

eV/atom

Volume/atom

18.86

Å³

c/a Ratio

0.7387

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

0.6989

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.339%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4113

smaller = more stable mixing

VEC

4.286

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)

aaahctrv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247291

Reference Citation

The crystal structure and related material properties of Li2NdTmSi3 were obtained from the Materials Project database (MP-ID: mp-3247291, 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_Li2NdTmSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26557228
_cell_length_b   9.26557220
_cell_length_c   6.84401140
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.29306709
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NdTmSi3
_chemical_formula_sum   'Li4 Nd2 Tm2 Si6'
_cell_volume   264.06720536
_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  0.19108362  0.80891638  0.06047459  1.0
  Li  Li1  1  0.19108362  0.80891638  0.43952541  1.0
  Li  Li2  1  0.80891638  0.19108362  0.93952541  1.0
  Li  Li3  1  0.80891638  0.19108362  0.56047459  1.0
  Nd  Nd4  1  0.55473403  0.44526597  0.25000000  1.0
  Nd  Nd5  1  0.44526597  0.55473403  0.75000000  1.0
  Tm  Tm6  1  0.34351984  0.65648016  0.25000000  1.0
  Tm  Tm7  1  0.65648016  0.34351984  0.75000000  1.0
  Si  Si8  1  0.72522230  0.27477770  0.25000000  1.0
  Si  Si9  1  0.27477770  0.72522230  0.75000000  1.0
  Si  Si10  1  0.05918457  0.94081543  0.92330248  1.0
  Si  Si11  1  0.94081543  0.05918457  0.07669752  1.0
  Si  Si12  1  0.94081543  0.05918457  0.42330248  1.0
  Si  Si13  1  0.05918457  0.94081543  0.57669752  1.0

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