VINCl3

High-Entropy Materials HEA

MP-ID: mp-670116 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

VINCl3

MP-ID

mp-670116

Elements

Sites

Density

2.8929

g/cm³

Volume

342.35

Å³

Cell a

6.0844

Cell b

7.7058

Cell c

8.5878

α Angle

116.42

β Angle

85.98

γ Angle

107.78

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

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
11.54	7.6682	3.2	(0,0,1)
13.28	6.6692	54.5	(0,1,-1)
13.48	6.5681	2.6	(0,1,0)
15.34	5.7765	3.0	(1,0,0)
17.05	5.2008	9.2	(1,-1,0)
17.68	5.0154	6.0	(1,-1,1)
18.50	4.7950	100.0	(1,0,-1)
19.94	4.4518	58.1	(1,0,1)
20.98	4.2334	3.6	(0,1,-2)
21.38	4.1562	1.6	(0,1,1)
22.70	3.9178	12.0	(1,1,-1)
23.20	3.8341	15.9	(0,0,2)
23.23	3.8292	8.9	(1,-1,-1)
23.42	3.7979	1.8	(1,1,0)
24.26	3.6681	50.2	(0,2,-1)
24.63	3.6143	10.1	(1,-1,2)
26.73	3.3346	8.5	(0,2,-2)
26.79	3.3272	70.7	(1,-2,0)
26.90	3.3144	8.9	(1,0,-2)
27.42	3.2529	2.0	(1,-2,2)
27.49	3.2447	1.3	(1,1,-2)
28.93	3.0867	29.6	(1,0,2)
29.29	3.0497	10.1	(1,1,1)
30.57	2.9240	4.2	(2,-1,1)

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Energy Properties

Formation Energy/atom

0.32142

eV/atom

Energy/atom

-3.76055

eV/atom

Energy above Hull

1.4945

eV/atom

Uncorrected Energy

-3.4536

eV/atom

Volume/atom

28.53

Å³

c/a Ratio

1.4114

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.4065

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.606%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5530

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadczpf aaadmzwf aaadrajw aaaetwrw aaafcdlf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-670116

Reference Citation

The crystal structure and related material properties of VINCl3 were obtained from the Materials Project database (MP-ID: mp-670116, 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_VINCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08440300
_cell_length_b   7.70580289
_cell_length_c   8.58777724
_cell_angle_alpha   116.41671373
_cell_angle_beta   85.98072513
_cell_angle_gamma   107.78117476
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VINCl3
_chemical_formula_sum   'V2 I2 N2 Cl6'
_cell_volume   342.34838541
_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  0.25133200  0.37672500  0.14411200  1.0
  V  V1  1  0.74866800  0.62327500  0.85588800  1.0
  I  I2  1  0.28647200  0.86674800  0.31448900  1.0
  I  I3  1  0.71352800  0.13325200  0.68551100  1.0
  N  N4  1  0.29112200  0.14859700  0.24870400  1.0
  N  N5  1  0.70887800  0.85140300  0.75129600  1.0
  Cl  Cl6  1  0.13108400  0.72977400  0.93239400  1.0
  Cl  Cl7  1  0.22558800  0.43431800  0.37450500  1.0
  Cl  Cl8  1  0.86891600  0.27022600  0.06760600  1.0
  Cl  Cl9  1  0.35536100  0.41774700  0.86846900  1.0
  Cl  Cl10  1  0.77441200  0.56568200  0.62549500  1.0
  Cl  Cl11  1  0.64463900  0.58225300  0.13153100  1.0

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