VFeSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1071423 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

VFeSb

MP-ID

mp-1071423

Elements

Sites

Density

8.5967

g/cm³

Volume

88.29

Å³

Cell a

4.3851

Cell b

4.3851

Cell c

5.3020

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

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
23.43	3.7976	12.9	(1,0,-1,0)
28.92	3.0873	28.0	(1,0,-1,1)
33.81	2.6510	18.5	(0,0,0,2)
41.17	2.1925	100.0	(2,-1,-1,0)
41.54	2.1738	72.0	(1,0,-1,2)
47.91	1.8988	1.4	(2,0,-2,0)
51.09	1.7876	4.0	(2,0,-2,1)
51.09	1.7876	2.0	(2,-2,0,1)
54.30	1.6896	28.3	(2,-1,-1,2)
57.52	1.6023	4.3	(1,0,-1,3)
59.92	1.5437	15.2	(2,0,-2,2)
59.92	1.5437	7.6	(2,-2,0,2)
64.97	1.4354	1.1	(3,-1,-2,0)
67.62	1.3855	1.8	(2,1,-3,1)
67.62	1.3855	1.8	(3,-1,-2,1)
67.62	1.3855	1.8	(3,-2,-1,1)
71.13	1.3255	6.1	(0,0,0,4)
73.16	1.2937	2.2	(2,0,-2,3)
75.04	1.2659	10.4	(3,0,-3,0)
75.04	1.2659	5.2	(3,-3,0,0)
75.29	1.2622	14.9	(3,-1,-2,2)
75.29	1.2622	7.5	(3,-2,-1,2)
76.05	1.2515	1.1	(1,0,-1,4)
84.89	1.1423	5.2	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

0.01809

eV/atom

Energy/atom

-7.20955

eV/atom

Energy above Hull

0.2933

eV/atom

Uncorrected Energy

-7.1456

eV/atom

Volume/atom

14.72

Å³

c/a Ratio

1.2091

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1507

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024360

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

3.8592

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.770%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1715

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.864

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.359

Family

V-rich Multi-Component

Matrix Element

V · 0.333

Related Tasks

Related computation task IDs (5)

aaacizbr aaaduswz aaadxktb aaaeslqq aaafsgvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071423

Reference Citation

The crystal structure and related material properties of VFeSb were obtained from the Materials Project database (MP-ID: mp-1071423, 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_VFeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38507135
_cell_length_b   4.38507135
_cell_length_c   5.30200300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999021
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFeSb
_chemical_formula_sum   'V2 Fe2 Sb2'
_cell_volume   88.29253218
_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
  V  V0  1  0.00000000  0.00000000  0.50000000  1.0
  V  V1  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe2  1  0.33333300  0.66666700  0.75000000  1.0
  Fe  Fe3  1  0.66666700  0.33333300  0.25000000  1.0
  Sb  Sb4  1  0.33333300  0.66666700  0.25000000  1.0
  Sb  Sb5  1  0.66666700  0.33333300  0.75000000  1.0

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