ScVFe
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631302 · Space group: F-43m (#216)
Basic Information
Formula
ScVFe
MP-ID
mp-631302
Elements
3
Sites
3
Density
5.2234
g/cm³
Volume
48.24
ų
Cell a
4.0861
Å
Cell b
4.0861
Å
Cell c
4.0861
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.72 | 3.3363 | 32.9 | (1,1,1) |
| 30.95 | 2.8893 | 17.5 | (1,1,0) |
| 44.34 | 2.0430 | 100.0 | (2,1,1) |
| 52.52 | 1.7423 | 13.3 | (2,2,1) |
| 55.05 | 1.6681 | 4.1 | (2,2,2) |
| 64.50 | 1.4446 | 14.6 | (2,2,0) |
| 71.12 | 1.3257 | 4.9 | (3,2,2) |
| 73.26 | 1.2921 | 4.8 | (3,2,1) |
| 81.62 | 1.1795 | 28.2 | (3,3,2) |
| 87.77 | 1.1121 | 3.6 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.67818
eV/atom
Energy/atom
-7.28396
eV/atom
Energy above Hull
0.8456
eV/atom
Uncorrected Energy
-7.2840
eV/atom
Volume/atom
16.08
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0044
μB
Mag. Ordering
AFM
Mag. Sites
2
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
KVRH
98.321
GPa
GVRH
116.716
GPa
Young's Modulus E
250.877
GPa
Poisson Ratio ν
0.075
Pugh Ratio K/G
0.842
Vickers Hardness Est.
36.577
GPa
Ductility
Ductile
Anisotropy
-5.342
Lame λ
20.510
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.2949
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.972%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1926
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.656
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.190
Family
Sc-rich Multi-Component
Matrix Element
Sc · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-5.3420
Homogeneous Poisson ν
0.0750
Debye Temperature
608.0
K
Sound Velocity
5,156.1
m/s
Homogeneity
0.0750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631302
Reference Citation
The crystal structure and related material properties of ScVFe were obtained from the Materials Project database (MP-ID: mp-631302, 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_ScVFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08606179
_cell_length_b 4.08606179
_cell_length_c 4.08606179
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScVFe
_chemical_formula_sum 'Sc1 V1 Fe1'
_cell_volume 48.23916609
_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 0.50000000 0.50000000 0.50000000 1.0
V V1 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
