LiSi3Tc4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295866 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

LiSi3Tc4

MP-ID

mp-3295866

Elements

Sites

Density

7.8285

g/cm³

Volume

204.99

Å³

Cell a

7.0423

Cell b

7.0423

Cell c

4.7727

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.52	6.0988	9.2	(1,0,-1,0)
18.59	4.7727	7.2	(0,0,0,1)
23.67	3.7586	12.8	(1,0,-1,1)
25.29	3.5212	1.0	(2,-1,-1,0)
29.29	3.0494	13.5	(2,0,-2,0)
31.58	2.8335	54.4	(2,-1,-1,1)
34.92	2.5697	2.5	(2,0,-2,1)
37.70	2.3864	15.8	(0,0,0,2)
39.08	2.3051	31.1	(3,-1,-2,0)
40.60	2.2223	20.5	(1,0,-1,2)
43.60	2.0757	100.0	(3,-1,-2,1)
44.57	2.0329	18.9	(3,0,-3,0)
45.94	1.9754	37.8	(2,-1,-1,2)
48.68	1.8703	4.8	(3,0,-3,1)
55.42	1.6580	3.5	(3,-1,-2,2)
55.64	1.6518	6.1	(4,-2,-2,1)
57.83	1.5943	3.1	(4,-1,-3,1)
57.97	1.5909	1.3	(0,0,0,3)
60.75	1.5247	7.7	(4,0,-4,0)
64.12	1.4524	1.1	(4,0,-4,1)
64.25	1.4498	3.7	(1,1,-2,3)
64.25	1.4498	1.8	(2,-1,-1,3)
65.93	1.4167	10.1	(4,-2,-2,2)
66.26	1.4105	1.0	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.49612

eV/atom

Energy/atom

-17.06695

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0670

eV/atom

Volume/atom

12.81

Å³

c/a Ratio

0.6777

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7242

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.375

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

4.5707

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.953%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3043

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.530

Family

Interstitial Alloy

Matrix Element

Tc · 0.500

Related Tasks

Related computation task IDs (1)

aaahfnoc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295866

Reference Citation

The crystal structure and related material properties of LiSi3Tc4 were obtained from the Materials Project database (MP-ID: mp-3295866, 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_LiSi3Tc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04229775
_cell_length_b   7.04229792
_cell_length_c   4.77270682
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999917
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSi3Tc4
_chemical_formula_sum   'Li2 Si6 Tc8'
_cell_volume   204.98598534
_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
  Li  Li0  1  0.66666700  0.33333300  0.00000000  1.0
  Li  Li1  1  0.33333300  0.66666600  0.00000000  1.0
  Si  Si2  1  0.59944112  0.00000000  0.25058243  1.0
  Si  Si3  1  0.40055888  0.40055888  0.25058243  1.0
  Si  Si4  1  1.00000000  0.59944112  0.25058243  1.0
  Si  Si5  1  0.40055788  0.00000000  0.74941657  1.0
  Si  Si6  1  0.00000000  0.40055888  0.74941657  1.0
  Si  Si7  1  0.59944112  0.59944112  0.74941657  1.0
  Tc  Tc8  1  0.24277536  0.00000000  0.23945381  1.0
  Tc  Tc9  1  1.00000000  0.24277436  0.23945381  1.0
  Tc  Tc10  1  0.75722564  0.75722464  0.23945381  1.0
  Tc  Tc11  1  0.66666700  0.33333300  0.50000100  1.0
  Tc  Tc12  1  0.33333300  0.66666600  0.50000100  1.0
  Tc  Tc13  1  0.75722564  0.00000000  0.76054519  1.0
  Tc  Tc14  1  0.24277436  0.24277436  0.76054519  1.0
  Tc  Tc15  1  0.00000000  0.75722464  0.76054519  1.0

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