VFeAs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095040 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

VFeAs

MP-ID

mp-1095040

Elements

Sites

Density

7.7301

g/cm³

Volume

117.10

Å³

Cell a

6.0759

Cell b

6.0759

Cell c

3.6628

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
16.85	5.2619	3.0	(1,0,-1,0)
16.85	5.2619	1.5	(1,-1,0,0)
24.30	3.6628	12.0	(0,0,0,1)
29.40	3.0379	9.0	(1,1,-2,0)
29.40	3.0379	18.0	(2,-1,-1,0)
29.72	3.0062	12.7	(1,0,-1,1)
34.08	2.6309	2.5	(2,0,-2,0)
38.50	2.3383	100.0	(2,-1,-1,1)
42.30	2.1368	99.0	(2,0,-2,1)
42.30	2.1368	49.5	(2,-2,0,1)
45.61	1.9888	32.7	(3,-1,-2,0)
45.61	1.9888	16.3	(3,-2,-1,0)
49.79	1.8314	47.4	(0,0,0,2)
52.15	1.7540	30.0	(3,0,-3,0)
52.15	1.7540	15.0	(3,-3,0,0)
52.35	1.7478	22.0	(2,1,-3,1)
52.35	1.7478	44.1	(3,-1,-2,1)
58.33	1.5819	2.6	(3,0,-3,1)
58.33	1.5819	1.3	(3,-3,0,1)
58.88	1.5685	8.3	(2,-1,-1,2)
61.00	1.5190	3.6	(2,2,-4,0)
61.00	1.5190	7.1	(4,-2,-2,0)
63.78	1.4594	1.7	(3,1,-4,0)
63.78	1.4594	3.4	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-0.32239

eV/atom

Energy/atom

-7.73040

eV/atom

Energy above Hull

0.0061

eV/atom

Uncorrected Energy

-7.7304

eV/atom

Volume/atom

13.01

Å³

c/a Ratio

0.6029

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.3478

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 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

4.9753

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.231%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2273

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.111

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.510

Family

V-rich Multi-Component

Matrix Element

V · 0.333

Related Tasks

Related computation task IDs (5)

aaadmsyg aaadslxc aaadxufb aaaeukqt aaafjisg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095040

Reference Citation

The crystal structure and related material properties of VFeAs were obtained from the Materials Project database (MP-ID: mp-1095040, 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_VFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07585904
_cell_length_b   6.07585904
_cell_length_c   3.66282300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFeAs
_chemical_formula_sum   'V3 Fe3 As3'
_cell_volume   117.10137357
_cell_formula_units_Z   3
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  0.41707600  0.41707600  0.50000000  1.0
  V  V1  1  0.58292400  0.00000000  0.50000000  1.0
  V  V2  1  0.00000000  0.58292400  0.50000000  1.0
  Fe  Fe3  1  0.75228800  0.75228800  0.00000000  1.0
  Fe  Fe4  1  0.24771200  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.00000000  0.24771200  0.00000000  1.0
  As  As6  1  0.66666700  0.33333300  0.00000000  1.0
  As  As7  1  0.33333300  0.66666700  0.00000000  1.0
  As  As8  1  0.00000000  0.00000000  0.50000000  1.0

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