ScTaFe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-973089 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ScTaFe2

MP-ID

mp-973089

Elements

Sites

Density

9.8410

g/cm³

Volume

56.96

Å³

Cell a

4.3182

Cell b

4.3182

Cell c

4.3183

α Angle

60.02

β Angle

60.02

γ Angle

60.02

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 24)

2θ	d (Å)	I	hkl
25.25	3.5268	57.2	(0,0,1)
25.25	3.5268	57.2	(0,1,0)
25.25	3.5267	57.2	(1,0,0)
25.26	3.5252	57.0	(1,1,1)
29.24	3.0540	24.5	(0,1,1)
29.24	3.0540	24.5	(1,0,1)
29.24	3.0539	24.5	(1,1,0)
41.82	2.1598	100.0	(1,-1,0)
41.82	2.1598	100.0	(0,1,-1)
41.82	2.1598	100.0	(1,0,-1)
41.84	2.1591	99.9	(1,1,2)
41.84	2.1591	99.9	(1,2,1)
41.84	2.1591	99.9	(2,1,1)
49.49	1.8419	10.0	(1,-1,1)
49.49	1.8419	10.0	(1,-1,-1)
49.49	1.8418	10.0	(1,1,-1)
49.49	1.8417	10.0	(0,1,2)
49.49	1.8417	10.0	(1,0,2)
49.49	1.8417	10.0	(0,2,1)
49.49	1.8416	10.0	(2,0,1)
49.49	1.8416	10.0	(1,2,0)
49.49	1.8416	10.0	(2,1,0)
49.51	1.8412	10.0	(1,2,2)
49.51	1.8412	10.0	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.19835

eV/atom

Energy/atom

-8.98321

eV/atom

Energy above Hull

0.0071

eV/atom

Uncorrected Energy

-22.1799

eV/atom

Volume/atom

14.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-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

1.2056

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2060

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.642

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.669

Family

Fe-rich Alloy

Matrix Element

Fe · 0.500

Related Tasks

Related computation task IDs (5)

aaadnpde aaadwmrf aaaemief aaaeryiv aaafisgi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973089

Reference Citation

The crystal structure and related material properties of ScTaFe2 were obtained from the Materials Project database (MP-ID: mp-973089, 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_ScTaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31816144
_cell_length_b   4.31817820
_cell_length_c   4.31825192
_cell_angle_alpha   60.02114264
_cell_angle_beta   60.02117585
_cell_angle_gamma   60.02223224
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaFe2
_chemical_formula_sum   'Sc1 Ta1 Fe2'
_cell_volume   56.96448816
_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  0.25000499  0.24999518  0.24999831  1.0
  Ta  Ta1  1  0.75000887  0.74999114  0.74999238  1.0
  Fe  Fe2  1  0.99995339  0.99996596  0.99996372  1.0
  Fe  Fe3  1  0.50003575  0.50004972  0.50004859  1.0

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