V2NiSb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1067900 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

V2NiSb

MP-ID

mp-1067900

Elements

Sites

Density

7.9337

g/cm³

Volume

59.09

Å³

Cell a

4.3721

Cell b

4.3721

Cell c

4.3721

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 11)

2θ	d (Å)	I	hkl
24.94	3.5698	15.9	(1,1,1)
28.88	3.0915	5.0	(1,1,0)
41.30	2.1860	100.0	(2,1,1)
48.85	1.8643	8.3	(2,2,1)
51.18	1.7849	1.4	(2,2,2)
59.83	1.5458	15.7	(2,2,0)
65.84	1.4185	3.5	(3,1,1)
67.78	1.3826	1.9	(3,2,1)
75.30	1.2621	30.7	(3,3,2)
80.76	1.1899	2.7	(3,3,3)
89.71	1.0930	9.9	(4,2,2)

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Energy Properties

Formation Energy/atom

0.06089

eV/atom

Energy/atom

-16.40591

eV/atom

Energy above Hull

0.3129

eV/atom

Uncorrected Energy

-6.9393

eV/atom

Volume/atom

14.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8444

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.5358

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.534%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1819

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.847

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaacitwn aaadwlbm aaadxyrp aaaetqyp aaafxckn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1067900

Reference Citation

The crystal structure and related material properties of V2NiSb were obtained from the Materials Project database (MP-ID: mp-1067900, 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_V2NiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37205254
_cell_length_b   4.37205254
_cell_length_c   4.37205254
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2NiSb
_chemical_formula_sum   'V2 Ni1 Sb1'
_cell_volume   59.09369138
_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  0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb3  1  0.75000000  0.75000000  0.75000000  1.0

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