Lu3Si4Ge

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296581 · Space group: Ama2 (#40)

Materials Project API

Basic Information

Formula

Lu3Si4Ge

MP-ID

mp-3296581

Elements

Sites

Density

7.7795

g/cm³

Volume

303.05

Å³

Cell a

6.6034

Cell b

6.6034

Cell c

8.0147

α Angle

90.00

β Angle

90.00

γ Angle

119.87

Space Group

Ama2

Point Group

mm2

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
22.18	4.0074	23.2	(0,0,0,2)
26.95	3.3081	23.4	(1,1,-2,0)
27.01	3.3017	27.3	(2,-1,-1,0)
27.01	3.3017	27.3	(1,-2,1,0)
27.16	3.2832	1.5	(1,0,-1,2)
33.29	2.6915	1.3	(2,-2,0,1)
35.18	2.5512	55.6	(1,1,-2,2)
35.22	2.5482	100.0	(2,-1,-1,2)
45.26	2.0037	17.4	(0,0,0,4)
47.64	1.9087	13.1	(3,0,-3,0)
47.64	1.9087	13.1	(0,3,-3,0)
47.74	1.9050	12.1	(3,-3,0,0)
53.15	1.7232	12.5	(3,0,-3,2)
53.24	1.7205	7.1	(3,-3,0,2)
53.46	1.7138	7.4	(1,1,-2,4)
53.50	1.7129	8.6	(2,-1,-1,4)
53.50	1.7129	8.6	(1,-2,1,4)
55.56	1.6541	4.6	(2,2,-4,0)
55.68	1.6509	4.2	(4,-2,-2,0)
55.68	1.6509	4.2	(2,-4,2,0)
60.56	1.5290	8.8	(2,2,-4,2)
60.67	1.5264	9.5	(4,-2,-2,2)
60.67	1.5264	9.5	(2,-4,2,2)
67.81	1.3820	9.1	(3,0,-3,4)

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Energy Properties

Formation Energy/atom

-0.65903

eV/atom

Energy/atom

-21.05987

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0599

eV/atom

Volume/atom

18.94

Å³

c/a Ratio

1.2137

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 · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

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

18.5425

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.622%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3176

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.750

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

Interstitial Alloy

Matrix Element

Si · 0.500

Related Tasks

Related computation task IDs (1)

aaahfopp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296581

Reference Citation

The crystal structure and related material properties of Lu3Si4Ge were obtained from the Materials Project database (MP-ID: mp-3296581, 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_Lu3Si4Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60339896
_cell_length_b   6.60339784
_cell_length_c   8.01470325
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.87087485
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Si4Ge
_chemical_formula_sum   'Lu6 Si8 Ge2'
_cell_volume   303.05167725
_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
  Lu  Lu0  1  0.67159641  0.67159641  0.00000000  1.0
  Lu  Lu1  1  0.32922271  0.99308764  0.99965430  1.0
  Lu  Lu2  1  0.99308764  0.32922271  0.00034570  1.0
  Lu  Lu3  1  0.67159641  0.67159641  0.50000000  1.0
  Lu  Lu4  1  0.32922271  0.99308764  0.50034570  1.0
  Lu  Lu5  1  0.99308764  0.32922271  0.49965430  1.0
  Si  Si6  1  0.66473592  0.33206899  0.75000000  1.0
  Si  Si7  1  0.33206899  0.66473592  0.25000000  1.0
  Si  Si8  1  0.99882238  0.00021761  0.75000000  1.0
  Si  Si9  1  0.00021761  0.99882238  0.25000000  1.0
  Si  Si10  1  0.61947408  0.95073423  0.75000000  1.0
  Si  Si11  1  0.04640810  0.66807553  0.75000000  1.0
  Si  Si12  1  0.95073423  0.61947408  0.25000000  1.0
  Si  Si13  1  0.66807553  0.04640810  0.25000000  1.0
  Ge  Ge14  1  0.32916733  0.40248332  0.75000000  1.0
  Ge  Ge15  1  0.40248332  0.32916733  0.25000000  1.0

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