Lu3SiS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203219 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Lu3SiS2

MP-ID

mp-3203219

Elements

Sites

Density

8.2357

g/cm³

Volume

124.43

Å³

Cell a

6.7305

Cell b

6.7305

Cell c

6.7305

α Angle

146.35

β Angle

131.99

γ Angle

59.91

Space Group

Immm

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
28.11	3.1747	68.4	(0,0,1)
28.15	3.1701	34.0	(1,2,-2)
28.15	3.1701	34.0	(2,1,-1)
32.54	2.7520	100.0	(2,1,-2)
32.70	2.7383	49.4	(1,-1,1)
46.62	1.9480	18.2	(1,-1,-1)
46.73	1.9438	18.0	(3,3,-3)
46.80	1.9411	18.0	(1,2,-3)
46.80	1.9411	54.0	(0,3,-2)
55.35	1.6597	11.0	(2,1,-3)
55.35	1.6597	11.0	(0,3,-1)
55.43	1.6578	16.3	(3,3,-4)
55.43	1.6578	5.4	(3,3,-2)
55.60	1.6531	10.9	(1,-1,2)
55.62	1.6524	5.4	(0,3,-3)
55.62	1.6524	5.4	(3,0,0)
58.11	1.5873	9.5	(0,0,2)
58.11	1.5873	9.5	(2,-2,0)
58.20	1.5851	9.3	(2,4,-4)
58.20	1.5851	9.3	(4,2,-2)
68.15	1.3760	5.8	(4,2,-4)
68.15	1.3760	5.8	(2,4,-2)
68.54	1.3692	5.8	(2,-2,2)
75.19	1.2636	4.5	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-1.78144

eV/atom

Energy/atom

-24.96168

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.9617

eV/atom

Volume/atom

20.74

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

Lu · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

2.7065

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.049%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5872

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.266

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Interstitial Alloy

Matrix Element

Lu · 0.500

Related Tasks

Related computation task IDs (1)

aaahagmt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203219

Reference Citation

The crystal structure and related material properties of Lu3SiS2 were obtained from the Materials Project database (MP-ID: mp-3203219, 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_Lu3SiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73046643
_cell_length_b   6.73046687
_cell_length_c   6.73046742
_cell_angle_alpha   146.35185436
_cell_angle_beta   131.98548223
_cell_angle_gamma   59.90745357
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3SiS2
_chemical_formula_sum   'Lu3 Si1 S2'
_cell_volume   124.42707910
_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
  Lu  Lu0  1  0.83640052  0.33640052  0.50000000  1.0
  Lu  Lu1  1  0.50000000  0.00000000  0.50000000  1.0
  Lu  Lu2  1  0.16359948  0.66359948  0.50000000  1.0
  Si  Si3  1  0.00000000  0.00000000  0.00000000  1.0
  S  S4  1  0.66763456  0.66763456  0.00000000  1.0
  S  S5  1  0.33236544  0.33236544  1.00000000  1.0

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