Li4V2Cr3Ni3O16

High-Entropy Materials HEA

MP-ID: mp-756568 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4V2Cr3Ni3O16

MP-ID

mp-756568

Elements

Sites

Density

4.2249

g/cm³

Volume

282.09

Å³

Cell a

5.8743

Cell b

5.8743

Cell c

9.4460

α Angle

89.80

β Angle

89.80

γ Angle

59.93

Space Group

Point Group

Crystal System

Monoclinic

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
18.79	4.7229	100.0	(0,0,0,2)
19.78	4.4876	26.8	(1,1,-2,1)
19.82	4.4803	48.7	(1,0,-1,1)
19.85	4.4729	52.1	(1,0,-1,-1)
19.85	4.4727	28.8	(1,1,-2,-1)
25.68	3.4687	7.4	(1,1,-2,2)
25.72	3.4636	23.9	(1,0,-1,2)
25.77	3.4567	10.9	(1,0,-1,-2)
25.79	3.4550	2.0	(1,1,-2,-2)
33.41	2.6823	12.0	(1,1,-2,3)
33.45	2.6792	15.3	(1,0,-1,3)
33.51	2.6744	22.3	(1,0,-1,-3)
33.53	2.6728	13.3	(1,1,-2,-3)
35.27	2.5445	12.1	(2,2,-4,0)
35.31	2.5419	11.3	(2,0,-2,0)
35.95	2.4980	20.2	(2,1,-3,2)
36.04	2.4923	22.7	(1,-1,0,2)
36.07	2.4903	23.3	(2,1,-3,-2)
36.54	2.4594	12.2	(2,2,-4,1)
36.59	2.4558	31.2	(2,0,-2,1)
36.61	2.4545	15.2	(2,2,-4,-1)
36.63	2.4533	35.5	(2,0,-2,-1)
38.11	2.3615	9.2	(0,0,0,4)
40.19	2.2438	12.6	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.84111

eV/atom

Energy/atom

-7.24363

eV/atom

Energy above Hull

0.2477

eV/atom

Uncorrected Energy

-6.2432

eV/atom

Volume/atom

10.07

Å³

c/a Ratio

1.6080

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4818

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

2.0929

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.469%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9955

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.370

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabueem aaadwsim

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756568

Reference Citation

The crystal structure and related material properties of Li4V2Cr3Ni3O16 were obtained from the Materials Project database (MP-ID: mp-756568, 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_Li4V2Cr3Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87427687
_cell_length_b   5.87427687
_cell_length_c   9.44594777
_cell_angle_alpha   89.80250283
_cell_angle_beta   89.80250283
_cell_angle_gamma   59.93172817
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V2Cr3Ni3O16
_chemical_formula_sum   'Li4 V2 Cr3 Ni3 O16'
_cell_volume   282.08654635
_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
  Li  Li0  1  0.66192200  0.66192200  0.10189000  1.0
  Li  Li1  1  0.00388100  0.00388100  0.01257800  1.0
  Li  Li2  1  0.99980700  0.99980700  0.50443100  1.0
  Li  Li3  1  0.33582800  0.33582800  0.60043100  1.0
  V  V4  1  0.66458900  0.66458900  0.49745300  1.0
  V  V5  1  0.34749000  0.34749000  0.00693300  1.0
  Cr  Cr6  1  0.34941700  0.83980300  0.78021800  1.0
  Cr  Cr7  1  0.83980300  0.34941700  0.78021800  1.0
  Cr  Cr8  1  0.17710400  0.17710400  0.27038000  1.0
  Ni  Ni9  1  0.83015400  0.83015400  0.79181600  1.0
  Ni  Ni10  1  0.16695800  0.65376000  0.28957800  1.0
  Ni  Ni11  1  0.65376000  0.16695800  0.28957800  1.0
  O  O12  1  0.35090700  0.82694800  0.41081000  1.0
  O  O13  1  0.52249100  0.52249100  0.65720200  1.0
  O  O14  1  0.65227800  0.65227800  0.89522700  1.0
  O  O15  1  0.00660900  0.00660900  0.69868600  1.0
  O  O16  1  0.00559200  0.00559200  0.20543000  1.0
  O  O17  1  0.82694800  0.35090700  0.41081000  1.0
  O  O18  1  0.51284800  0.95791800  0.65754300  1.0
  O  O19  1  0.95791800  0.51284800  0.65754300  1.0
  O  O20  1  0.17295200  0.17295200  0.90121600  1.0
  O  O21  1  0.82428300  0.82428300  0.41843800  1.0
  O  O22  1  0.03672200  0.46554000  0.14776500  1.0
  O  O23  1  0.46554000  0.03672200  0.14776500  1.0
  O  O24  1  0.31713600  0.31713600  0.39564000  1.0
  O  O25  1  0.17584800  0.65715400  0.90907100  1.0
  O  O26  1  0.47329400  0.47329400  0.14495500  1.0
  O  O27  1  0.65715400  0.17584800  0.90907100  1.0

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