Sc2VFe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294711 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sc2VFe3

MP-ID

mp-3294711

Elements

Sites

Density

5.5825

g/cm³

Volume

183.46

Å³

Cell a

5.0959

Cell b

5.0959

Cell c

8.1580

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
20.12	4.4132	8.9	(1,0,-1,0)
21.79	4.0790	12.6	(0,0,0,2)
22.91	3.8816	9.2	(1,0,-1,1)
35.22	2.5479	11.2	(2,-1,-1,0)
35.22	2.5479	5.6	(1,-2,1,0)
38.90	2.3151	62.8	(1,0,-1,3)
40.90	2.2066	7.6	(2,0,-2,0)
40.90	2.2066	3.8	(0,2,-2,0)
41.80	2.1610	88.9	(2,-1,-1,2)
42.44	2.1300	100.0	(2,0,-2,1)
44.42	2.0395	21.1	(0,0,0,4)
46.81	1.9408	25.5	(2,0,-2,2)
49.22	1.8514	3.5	(1,0,-1,4)
49.22	1.8514	7.1	(1,-1,0,4)
53.48	1.7134	9.4	(2,0,-2,3)
55.06	1.6680	3.0	(3,-1,-2,0)
63.21	1.4711	1.6	(3,-3,0,0)
65.67	1.4218	6.4	(3,-1,-2,3)
65.67	1.4218	12.7	(3,-2,-1,3)
67.71	1.3838	6.2	(3,0,-3,2)
67.71	1.3838	12.5	(3,-3,0,2)
69.08	1.3597	3.9	(0,0,0,6)
71.98	1.3119	26.1	(2,0,-2,5)
72.78	1.2994	1.9	(1,0,-1,6)

Get direct link

Energy Properties

Formation Energy/atom

-0.11632

eV/atom

Energy/atom

-13.47077

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4708

eV/atom

Volume/atom

15.29

Å³

c/a Ratio

1.6009

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.4737

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029840

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.1396

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.681%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2102

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.828

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Fe-rich Alloy

Matrix Element

Fe · 0.500

Related Tasks

Related computation task IDs (1)

aaahflvr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294711

Reference Citation

The crystal structure and related material properties of Sc2VFe3 were obtained from the Materials Project database (MP-ID: mp-3294711, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sc2VFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09586360
_cell_length_b   5.09586294
_cell_length_c   8.15802104
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999769
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2VFe3
_chemical_formula_sum   'Sc4 V2 Fe6'
_cell_volume   183.46405805
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.43494811  1.0
  Sc  Sc1  1  0.66666700  0.33333300  0.56505189  1.0
  Sc  Sc2  1  0.66666700  0.33333300  0.93494811  1.0
  Sc  Sc3  1  0.33333300  0.66666700  0.06505189  1.0
  V  V4  1  0.00000000  0.00000000  0.50000000  1.0
  V  V5  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe6  1  0.82817853  0.17182147  0.25000000  1.0
  Fe  Fe7  1  0.82817853  0.65635705  0.25000000  1.0
  Fe  Fe8  1  0.34364295  0.17182147  0.25000000  1.0
  Fe  Fe9  1  0.17182147  0.82817853  0.75000000  1.0
  Fe  Fe10  1  0.17182147  0.34364295  0.75000000  1.0
  Fe  Fe11  1  0.65635705  0.82817853  0.75000000  1.0

Get direct link