VFeCoSi

High-Entropy Materials HEA

MP-ID: mp-1066609 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

VFeCoSi

MP-ID

mp-1066609

Elements

Sites

Density

7.1323

g/cm³

Volume

45.12

Å³

Cell a

3.9961

Cell b

3.9961

Cell c

3.9961

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 8)

2θ	d (Å)	I	hkl
27.33	3.2628	3.3	(1,1,1)
31.67	2.8257	6.4	(1,1,0)
45.39	1.9980	100.0	(2,1,1)
53.80	1.7039	1.3	(2,2,1)
56.40	1.6314	1.5	(2,2,2)
66.14	1.4128	14.8	(2,2,0)
75.19	1.2637	1.7	(3,2,1)
83.87	1.1536	29.3	(3,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.44813

eV/atom

Energy/atom

-7.97630

eV/atom

Energy above Hull

0.0021

eV/atom

Uncorrected Energy

-7.9941

eV/atom

Volume/atom

11.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9746

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.250

Element Family

3d-TM

Solute Fraction

0.750

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

0.6267

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.797%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1070

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.250

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacirya aaadwkau aaadyeha aaaetrkd aaafxbhy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1066609

Reference Citation

The crystal structure and related material properties of VFeCoSi were obtained from the Materials Project database (MP-ID: mp-1066609, 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_VFeCoSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99607255
_cell_length_b   3.99607255
_cell_length_c   3.99607255
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFeCoSi
_chemical_formula_sum   'V1 Fe1 Co1 Si1'
_cell_volume   45.12166285
_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
  V  V0  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.25000000  0.25000000  0.25000000  1.0
  Co  Co2  1  0.75000000  0.75000000  0.75000000  1.0
  Si  Si3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link