Li2YThSi3

High-Entropy Materials HEA

MP-ID: mp-3247953 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2YThSi3

MP-ID

mp-3247953

Elements

Sites

Density

5.1904

g/cm³

Volume

268.15

Å³

Cell a

9.2948

Cell b

9.2948

Cell c

6.8115

α Angle

90.00

β Angle

90.00

γ Angle

152.89

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
9.79	9.0359	80.0	(1,-1,0)
16.30	5.4392	5.3	(1,-1,1)
20.97	4.2354	59.8	(1,0,0)
23.63	3.7650	56.1	(2,-2,1)
24.75	3.5968	2.0	(1,0,1)
26.17	3.4057	37.3	(0,0,2)
28.00	3.1869	5.8	(1,-1,2)
28.48	3.1343	37.8	(2,-1,1)
29.66	3.0120	1.1	(3,-3,0)
32.50	2.7547	29.4	(3,-3,1)
33.77	2.6541	78.9	(1,0,2)
34.84	2.5753	100.0	(3,-2,1)
39.91	2.2590	9.1	(4,-4,0)
40.99	2.2020	2.4	(1,-1,3)
41.45	2.1784	20.6	(1,1,0)
42.70	2.1177	5.1	(2,0,0)
42.83	2.1116	5.7	(4,-3,1)
44.67	2.0287	21.2	(2,-2,3)
44.82	2.0222	1.1	(2,0,1)
47.62	1.9096	2.9	(2,-1,3)
48.27	1.8855	17.5	(3,-1,1)
48.35	1.8825	3.6	(4,-4,2)
48.96	1.8604	6.2	(4,-3,2)
49.68	1.8351	13.2	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.64549

eV/atom

Energy/atom

-18.48600

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.4860

eV/atom

Volume/atom

19.15

Å³

c/a Ratio

0.7328

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.7043

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.247%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4008

smaller = more stable mixing

VEC

2.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.282

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcurh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247953

Reference Citation

The crystal structure and related material properties of Li2YThSi3 were obtained from the Materials Project database (MP-ID: mp-3247953, 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_Li2YThSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29480372
_cell_length_b   9.29480366
_cell_length_c   6.81147131
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.89158162
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YThSi3
_chemical_formula_sum   'Li4 Y2 Th2 Si6'
_cell_volume   268.14965645
_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  0.19122993  0.80877007  0.06094332  1.0
  Li  Li1  1  0.19122993  0.80877007  0.43905668  1.0
  Li  Li2  1  0.80877007  0.19122993  0.93905668  1.0
  Li  Li3  1  0.80877007  0.19122993  0.56094332  1.0
  Y  Y4  1  0.34521697  0.65478303  0.25000000  1.0
  Y  Y5  1  0.65478303  0.34521697  0.75000000  1.0
  Th  Th6  1  0.55371961  0.44628039  0.25000000  1.0
  Th  Th7  1  0.44628039  0.55371961  0.75000000  1.0
  Si  Si8  1  0.72208391  0.27791609  0.25000000  1.0
  Si  Si9  1  0.27791609  0.72208391  0.75000000  1.0
  Si  Si10  1  0.05961508  0.94038492  0.92781607  1.0
  Si  Si11  1  0.94038492  0.05961508  0.07218393  1.0
  Si  Si12  1  0.94038492  0.05961508  0.42781607  1.0
  Si  Si13  1  0.05961508  0.94038492  0.57218393  1.0

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