Lu4GaS3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202440 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Lu4GaS3

MP-ID

mp-3202440

Elements

Sites

Density

8.7734

g/cm³

Volume

163.87

Å³

Cell a

6.7074

Cell b

6.7074

Cell c

6.7074

α Angle

131.89

β Angle

131.89

γ Angle

70.40

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
18.13	4.8930	1.2	(1,0,0)
28.25	3.1594	100.0	(2,0,-1)
32.68	2.7404	48.6	(2,2,-2)
32.76	2.7340	48.3	(1,-1,1)
32.76	2.7340	48.3	(1,-1,-1)
46.95	1.9355	52.7	(3,1,-1)
46.95	1.9355	17.6	(3,1,-3)
47.00	1.9332	35.0	(2,-2,0)
55.64	1.6518	8.1	(2,4,-3)
55.64	1.6518	8.1	(3,3,-4)
55.75	1.6490	24.2	(1,-3,2)
55.75	1.6490	8.1	(3,-1,-2)
58.42	1.5797	18.2	(0,4,-2)
58.42	1.5797	18.2	(4,0,-2)
68.48	1.3702	5.7	(4,4,-4)
68.66	1.3670	5.6	(2,-2,2)
68.66	1.3670	5.6	(2,-2,-2)
75.74	1.2558	5.0	(1,5,-4)
75.74	1.2558	5.0	(4,2,-1)
75.74	1.2558	3.3	(5,1,-4)
75.83	1.2546	1.7	(2,-4,1)
75.83	1.2546	5.0	(4,-2,-1)
78.00	1.2250	11.8	(5,3,-3)
78.00	1.2250	3.9	(5,3,-5)

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Energy Properties

Formation Energy/atom

-1.81729

eV/atom

Energy/atom

-25.30034

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3003

eV/atom

Volume/atom

20.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

1.0109

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.403%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6065

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.183

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.500

Related Tasks

Related computation task IDs (1)

aaahafiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202440

Reference Citation

The crystal structure and related material properties of Lu4GaS3 were obtained from the Materials Project database (MP-ID: mp-3202440, 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_Lu4GaS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70735561
_cell_length_b   6.70735650
_cell_length_c   6.70735558
_cell_angle_alpha   131.89070662
_cell_angle_beta   131.89069713
_cell_angle_gamma   70.40170611
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu4GaS3
_chemical_formula_sum   'Lu4 Ga1 S3'
_cell_volume   163.86776675
_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  0.75029381  0.75029381  1.00000000  1.0
  Lu  Lu1  1  0.24970719  0.24970719  0.00000000  1.0
  Lu  Lu2  1  0.00000000  0.50000000  0.50000000  1.0
  Lu  Lu3  1  0.50000000  0.00000000  0.50000000  1.0
  Ga  Ga4  1  0.00000000  0.00000000  0.00000000  1.0
  S  S5  1  0.50000000  0.50000000  0.00000000  1.0
  S  S6  1  0.25000000  0.75000000  0.50000000  1.0
  S  S7  1  0.75000000  0.25000000  0.50000000  1.0

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