Li5SiGe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201194 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li5SiGe

MP-ID

mp-3201194

Elements

Sites

Density

2.2428

g/cm³

Volume

100.27

Å³

Cell a

6.5075

Cell b

6.5075

Cell c

6.5075

α Angle

39.48

β Angle

39.48

γ Angle

39.48

Space Group

R3m

Point Group

Crystal System

Trigonal

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
14.78	5.9922	32.7	(1,1,1)
23.89	3.7242	100.0	(1,0,0)
25.41	3.5054	18.3	(1,1,0)
25.41	3.5054	36.6	(1,0,1)
29.82	2.9961	15.5	(2,2,2)
30.78	2.9048	15.3	(2,1,1)
34.31	2.6139	20.4	(2,2,1)
41.07	2.1979	16.7	(1,0,-1)
41.07	2.1979	33.5	(1,-1,0)
42.46	2.1290	44.8	(3,2,2)
43.88	2.0635	11.4	(2,1,0)
43.88	2.0635	2.3	(0,2,1)
45.41	1.9974	4.5	(3,3,3)
46.95	1.9351	6.0	(3,3,2)
46.95	1.9351	12.1	(3,2,3)
48.07	1.8928	4.8	(1,1,-1)
48.07	1.8928	9.7	(1,-1,1)
48.91	1.8621	9.0	(2,0,0)
51.57	1.7722	9.6	(3,2,1)
51.57	1.7722	9.6	(3,1,2)
52.19	1.7527	1.2	(2,2,0)
52.19	1.7527	2.4	(2,0,2)
54.55	1.6822	5.3	(3,1,1)
56.62	1.6255	3.9	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.35210

eV/atom

Energy/atom

-5.29200

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.2920

eV/atom

Volume/atom

14.32

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

Li · 0.714

Element Family

Alkali-AlkEarth

Solute Fraction

0.286

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

0.1589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.897%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4414

smaller = more stable mixing

VEC

1.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.748

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Interstitial Alloy

Matrix Element

Li · 0.714

Related Tasks

Related computation task IDs (1)

aaahadmw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201194

Reference Citation

The crystal structure and related material properties of Li5SiGe were obtained from the Materials Project database (MP-ID: mp-3201194, 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_Li5SiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50747929
_cell_length_b   6.50747905
_cell_length_c   6.50747901
_cell_angle_alpha   39.47914729
_cell_angle_beta   39.47914831
_cell_angle_gamma   39.47914260
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5SiGe
_chemical_formula_sum   'Li5 Si1 Ge1'
_cell_volume   100.27237264
_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
  Li  Li0  1  0.21105192  0.21105192  0.21105192  1.0
  Li  Li1  1  0.35257209  0.35257209  0.35257209  1.0
  Li  Li2  1  0.50099708  0.50099708  0.50099708  1.0
  Li  Li3  1  0.64589944  0.64589944  0.64589944  1.0
  Li  Li4  1  0.78950999  0.78950999  0.78950999  1.0
  Si  Si5  1  0.93185702  0.93185702  0.93185702  1.0
  Ge  Ge6  1  0.06811144  0.06811144  0.06811144  1.0

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