KSiTc2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631318 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

KSiTc2

MP-ID

mp-631318

Elements

Sites

Density

6.5478

g/cm³

Volume

66.74

Å³

Cell a

4.5531

Cell b

4.5531

Cell c

4.5531

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 8)

2θ	d (Å)	I	hkl
23.94	3.7176	30.0	(1,1,1)
39.59	2.2766	100.0	(2,1,1)
46.79	1.9415	15.4	(2,2,1)
57.23	1.6098	16.3	(2,2,0)
62.92	1.4772	6.3	(3,2,2)
71.82	1.3144	32.2	(3,3,2)
76.94	1.2392	4.6	(3,3,1)
85.26	1.1383	10.2	(4,2,2)

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Energy Properties

Formation Energy/atom

1.00591

eV/atom

Energy/atom

-15.67443

eV/atom

Energy above Hull

1.2661

eV/atom

Uncorrected Energy

-5.8101

eV/atom

Volume/atom

16.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

126.524

GPa

G_VRH

-121.271

GPa

Young's Modulus E

GPa

Poisson Ratio ν

1.204

Pugh Ratio K/G

-1.043

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.802

Lame λ

207.371

GPa

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

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.414%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4677

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Interstitial Alloy

Matrix Element

Tc · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-4.8020

Homogeneous Poisson ν

1.2040

Homogeneity

1.2040

Related Tasks

Related computation task IDs (5)

aaadhpfg aaadnzqc aaadusyw aaaesbsm aaafxele

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631318

Reference Citation

The crystal structure and related material properties of KSiTc2 were obtained from the Materials Project database (MP-ID: mp-631318, 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_KSiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55311996
_cell_length_b   4.55311996
_cell_length_c   4.55311996
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSiTc2
_chemical_formula_sum   'K1 Si1 Tc2'
_cell_volume   66.74400769
_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
  K  K0  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si1  1  0.75000000  0.75000000  0.75000000  1.0
  Tc  Tc2  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc3  1  0.25000000  0.25000000  0.25000000  1.0

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