Sc6FeTe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10445 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Sc6FeTe2

MP-ID

mp-10445

Elements

Sites

Density

4.8410

g/cm³

Volume

199.22

Å³

Cell a

7.7316

Cell b

7.7316

Cell c

3.8482

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
13.22	6.6958	6.0	(1,0,-1,0)
23.01	3.8658	68.9	(2,-1,-1,0)
23.11	3.8482	18.3	(0,0,0,1)
26.63	3.3479	1.5	(2,0,-2,0)
26.72	3.3364	8.1	(1,-1,0,1)
26.72	3.3364	16.1	(1,0,-1,1)
32.84	2.7273	100.0	(2,-1,-1,1)
35.47	2.5308	38.1	(3,-1,-2,0)
35.54	2.5258	84.7	(2,0,-2,1)
40.41	2.2319	20.5	(3,-3,0,0)
40.41	2.2319	40.9	(3,0,-3,0)
42.76	2.1145	65.3	(3,-1,-2,1)
47.01	1.9329	10.1	(4,-2,-2,0)
47.01	1.9329	5.1	(2,2,-4,0)
47.07	1.9307	7.3	(3,0,-3,1)
47.24	1.9241	24.1	(0,0,0,2)
49.05	1.8571	4.7	(4,-1,-3,0)
53.02	1.7273	9.9	(4,-2,-2,1)
53.17	1.7225	14.6	(2,-1,-1,2)
54.90	1.6725	10.6	(4,-1,-3,1)
60.25	1.5361	1.1	(5,-2,-3,0)
60.44	1.5317	14.7	(3,-1,-2,2)
63.69	1.4611	6.8	(5,-4,-1,0)
63.69	1.4611	13.7	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.71710

eV/atom

Energy/atom

-6.57837

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.4927

eV/atom

Volume/atom

22.14

Å³

c/a Ratio

0.4977

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0580

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.010330

μB/Å³

Elastic Properties

K_VRH

62.054

GPa

G_VRH

-24.237

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.725

Pugh Ratio K/G

-2.560

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.551

Lame λ

78.212

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

2.6725

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.579%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3151

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.148

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.552

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-6.5510

Homogeneous Poisson ν

0.7250

Homogeneity

0.7250

Related Tasks

Related computation task IDs (5)

aaadnaqz aaadsyed aaaemmxg aaaeuaao aaafcsbm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10445

Reference Citation

The crystal structure and related material properties of Sc6FeTe2 were obtained from the Materials Project database (MP-ID: mp-10445, 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_Sc6FeTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73163550
_cell_length_b   7.73163535
_cell_length_c   3.84818603
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6FeTe2
_chemical_formula_sum   'Sc6 Fe1 Te2'
_cell_volume   199.21837934
_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
  Sc  Sc0  1  0.23631497  -0.00000000  0.50000000  1.0
  Sc  Sc1  1  0.76368503  0.76368503  0.50000000  1.0
  Sc  Sc2  1  -0.00000000  0.23631497  0.50000000  1.0
  Sc  Sc3  1  0.61003693  0.00000000  0.00000000  1.0
  Sc  Sc4  1  0.38996307  0.38996307  0.00000000  1.0
  Sc  Sc5  1  0.00000000  0.61003693  -0.00000000  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te7  1  0.33333300  0.66666700  0.50000000  1.0
  Te  Te8  1  0.66666700  0.33333300  0.50000000  1.0

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