Lu3GeS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203133 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Lu3GeS2

MP-ID

mp-3203133

Elements

Sites

Density

8.7977

g/cm³

Volume

124.89

Å³

Cell a

6.7250

Cell b

6.7250

Cell c

6.7250

α Angle

146.21

β Angle

131.82

γ Angle

60.14

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
15.22	5.8199	1.4	(1,1,-1)
17.86	4.9651	1.8	(0,1,-1)
28.02	3.1842	46.9	(0,0,1)
28.16	3.1684	46.3	(1,2,-2)
32.51	2.7538	100.0	(1,2,-1)
32.62	2.7448	49.6	(1,-1,1)
46.46	1.9545	18.4	(1,-1,-1)
46.73	1.9440	54.3	(0,3,-2)
46.73	1.9440	18.1	(3,0,-1)
46.83	1.9400	18.0	(3,3,-3)
55.22	1.6635	11.4	(0,3,-1)
55.22	1.6635	3.8	(3,0,-2)
55.44	1.6573	7.5	(1,-1,2)
55.46	1.6567	3.7	(2,4,-3)
55.46	1.6567	11.2	(3,3,-2)
55.53	1.6550	7.5	(0,3,-3)
57.92	1.5921	19.1	(0,0,2)
58.24	1.5842	9.4	(2,4,-4)
58.24	1.5842	9.4	(4,2,-2)
68.10	1.3769	5.8	(2,4,-2)
68.10	1.3769	5.8	(4,2,-4)
68.35	1.3724	5.8	(2,-2,2)
74.90	1.2678	3.1	(1,-1,-2)
75.23	1.2630	3.1	(1,-4,2)

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Energy Properties

Formation Energy/atom

-1.84118

eV/atom

Energy/atom

-25.87113

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.8711

eV/atom

Volume/atom

20.81

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

0.000

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

1.6781

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5914

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.483

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

Lu-rich Multi-Component

Matrix Element

Lu · 0.500

Related Tasks

Related computation task IDs (1)

aaahagjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203133

Reference Citation

The crystal structure and related material properties of Lu3GeS2 were obtained from the Materials Project database (MP-ID: mp-3203133, 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_Lu3GeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72496423
_cell_length_b   6.72496507
_cell_length_c   6.72496460
_cell_angle_alpha   146.20755709
_cell_angle_beta   131.82333094
_cell_angle_gamma   60.13924495
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3GeS2
_chemical_formula_sum   'Lu3 Ge1 S2'
_cell_volume   124.88883305
_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  0.33492863  0.33492863  1.00000000  1.0
  Lu  Lu1  1  0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu2  1  0.66507137  0.66507137  0.00000000  1.0
  Ge  Ge3  1  0.50000000  0.00000000  0.50000000  1.0
  S  S4  1  0.16722165  0.66722165  0.50000000  1.0
  S  S5  1  0.83277835  0.33277835  0.50000000  1.0

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