VFeCoAs

High-Entropy Materials HEA

MP-ID: mp-1066006 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

VFeCoAs

MP-ID

mp-1066006

Elements

Sites

Density

8.2881

g/cm³

Volume

48.21

Å³

Cell a

4.0853

Cell b

4.0853

Cell c

4.0853

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 5)

2θ	d (Å)	I	hkl
26.73	3.3357	3.1	(1,1,1)
44.35	2.0427	100.0	(2,1,1)
52.53	1.7420	1.7	(2,2,1)
64.52	1.4444	15.1	(2,2,0)
81.64	1.1793	29.9	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.09063

eV/atom

Energy/atom

-7.43000

eV/atom

Energy above Hull

0.2214

eV/atom

Uncorrected Energy

-7.4300

eV/atom

Volume/atom

12.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9982

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062190

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

0.000

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

3.5897

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.396%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1969

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.500

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacirav aaadcxpy aaadutaj aaaetrjm aaafisur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1066006

Reference Citation

The crystal structure and related material properties of VFeCoAs were obtained from the Materials Project database (MP-ID: mp-1066006, 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_VFeCoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08531791
_cell_length_b   4.08531791
_cell_length_c   4.08531791
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFeCoAs
_chemical_formula_sum   'V1 Fe1 Co1 As1'
_cell_volume   48.21282476
_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
  As  As3  1  0.00000000  0.00000000  0.00000000  1.0

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