FeTc2Cl

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631425 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

FeTc2Cl

MP-ID

mp-631425

Elements

Sites

Density

8.8441

g/cm³

Volume

53.94

Å³

Cell a

4.2411

Cell b

4.2411

Cell c

4.2411

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

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 7)

2θ	d (Å)	I	hkl
25.73	3.4629	1.5	(1,1,1)
29.79	2.9989	17.4	(1,1,0)
42.64	2.1206	100.0	(2,1,1)
52.88	1.7314	5.0	(2,2,2)
61.88	1.4995	15.7	(2,2,0)
70.17	1.3412	6.5	(3,2,1)
78.05	1.2243	31.1	(3,3,2)

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Energy Properties

Formation Energy/atom

0.63694

eV/atom

Energy/atom

-7.12302

eV/atom

Energy above Hull

1.0673

eV/atom

Uncorrected Energy

-6.9695

eV/atom

Volume/atom

13.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0264

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019030

μB/Å³

Elastic Properties

K_VRH

169.338

GPa

G_VRH

87.129

GPa

Young's Modulus E

223.120

GPa

Poisson Ratio ν

0.280

Pugh Ratio K/G

1.944

Vickers Hardness Est.

9.542

GPa

Ductility

Brittle

Anisotropy

0.090

Lame λ

111.252

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

0.000

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

11.561%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5564

smaller = more stable mixing

VEC

5.750

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

0.229

Family

Tc-rich Multi-Component

Matrix Element

Tc · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0900

Homogeneous Poisson ν

0.2800

Debye Temperature

754.9

Sound Velocity

3,497.3

m/s

Homogeneity

0.2800

Related Tasks

Related computation task IDs (5)

aaadnqmi aaadwnlh aaadyawl aaaettsc aaafcmyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631425

Reference Citation

The crystal structure and related material properties of FeTc2Cl were obtained from the Materials Project database (MP-ID: mp-631425, 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_FeTc2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24112041
_cell_length_b   4.24112041
_cell_length_c   4.24112041
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeTc2Cl
_chemical_formula_sum   'Fe1 Tc2 Cl1'
_cell_volume   53.94197080
_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
  Tc  Tc1  1  0.75000000  0.75000000  0.75000000  1.0
  Tc  Tc2  1  0.25000000  0.25000000  0.25000000  1.0
  Cl  Cl3  1  0.00000000  0.00000000  0.00000000  1.0

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