FeSiTc2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862790 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

FeSiTc2

MP-ID

mp-862790

Elements

Sites

Density

9.0311

g/cm³

Volume

51.47

Å³

Cell a

4.1753

Cell b

4.1753

Cell c

4.1753

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 8)

2θ	d (Å)	I	hkl
26.14	3.4091	2.9	(1,1,1)
30.27	2.9524	20.9	(1,1,0)
43.34	2.0877	100.0	(2,1,1)
51.32	1.7804	1.3	(2,2,1)
53.78	1.7046	5.6	(2,2,2)
62.96	1.4762	15.8	(2,2,0)
71.45	1.3204	7.2	(3,2,1)
79.52	1.2053	31.6	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.28574

eV/atom

Energy/atom

-8.93989

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0970

eV/atom

Volume/atom

12.87

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6459

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.051410

μB/Å³

Elastic Properties

K_VRH

246.944

GPa

G_VRH

108.248

GPa

Young's Modulus E

283.343

GPa

Poisson Ratio ν

0.309

Pugh Ratio K/G

2.281

Vickers Hardness Est.

8.806

GPa

Ductility

Brittle

Anisotropy

0.588

Lame λ

174.779

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

2.0642

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.819%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0303

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

Tc · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5880

Homogeneous Poisson ν

0.3090

Debye Temperature

734.7

Sound Velocity

3,871.4

m/s

Homogeneity

0.3090

Related Tasks

Related computation task IDs (5)

aaachtxy aaadwnab aaaetqgd aaaevmlj aaafiufi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862790

Reference Citation

The crystal structure and related material properties of FeSiTc2 were obtained from the Materials Project database (MP-ID: mp-862790, 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_FeSiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17532776
_cell_length_b   4.17532776
_cell_length_c   4.17532776
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiTc2
_chemical_formula_sum   'Fe1 Si1 Tc2'
_cell_volume   51.47030239
_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
  Fe  Fe0  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Tc  Tc2  1  0.25000000  0.25000000  0.25000000  1.0
  Tc  Tc3  1  0.75000000  0.75000000  0.75000000  1.0

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