Li4VNi3O8

High-Entropy Materials HEA

MP-ID: mp-885625 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li4VNi3O8

MP-ID

mp-885625

Elements

Sites

Density

4.4232

g/cm³

Volume

143.70

Å³

Cell a

5.8804

Cell b

5.8804

Cell c

5.8804

α Angle

59.97

β Angle

59.97

γ Angle

59.97

Space Group

R3m

Point Group

Crystal System

Trigonal

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
18.48	4.8023	100.0	(1,1,1)
35.83	2.5065	16.0	(1,1,-1)
35.83	2.5065	31.9	(1,-1,1)
37.45	2.4011	5.4	(2,2,2)
37.47	2.3999	16.1	(2,0,0)
43.54	2.0787	83.1	(2,2,0)
47.67	1.9076	5.9	(1,1,3)
47.67	1.9076	11.9	(3,1,1)
57.58	1.6008	2.9	(3,3,3)
57.59	1.6004	4.6	(3,3,1)
57.59	1.6004	9.2	(3,1,3)
63.26	1.4701	22.7	(4,2,2)
63.28	1.4696	15.2	(2,0,-2)
63.28	1.4696	7.6	(2,-2,0)
66.54	1.4052	10.1	(3,1,-1)
66.54	1.4052	5.1	(3,-1,1)
74.91	1.2677	1.6	(1,1,-3)
74.91	1.2677	3.1	(3,-1,-1)
75.89	1.2538	2.7	(4,4,2)
75.91	1.2534	3.6	(4,2,0)
75.91	1.2534	1.8	(4,0,2)
75.92	1.2533	1.8	(2,-2,2)
79.90	1.2006	3.4	(4,4,4)
79.95	1.2000	3.5	(0,0,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.83516

eV/atom

Energy/atom

-6.43789

eV/atom

Energy above Hull

0.0952

eV/atom

Uncorrected Energy

-5.5117

eV/atom

Volume/atom

8.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0081

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

1.8339

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.849%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0613

smaller = more stable mixing

VEC

4.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.217

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzguu aaadefwg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-885625

Reference Citation

The crystal structure and related material properties of Li4VNi3O8 were obtained from the Materials Project database (MP-ID: mp-885625, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4VNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88043343
_cell_length_b   5.88043343
_cell_length_c   5.88043364
_cell_angle_alpha   59.97497076
_cell_angle_beta   59.97497076
_cell_angle_gamma   59.97496375
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4VNi3O8
_chemical_formula_sum   'Li4 V1 Ni3 O8'
_cell_volume   143.70320299
_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  0.50394100  0.50394100  0.50394100  1.0
  Li  Li1  1  0.49893000  0.00643500  0.00643500  1.0
  Li  Li2  1  0.00643500  0.00643500  0.49893000  1.0
  Li  Li3  1  0.00643500  0.49893000  0.00643500  1.0
  V  V4  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni6  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni7  1  0.50000000  0.00000000  0.50000000  1.0
  O  O8  1  0.74170300  0.74170300  0.74170300  1.0
  O  O9  1  0.76575500  0.23690300  0.23690300  1.0
  O  O10  1  0.23690300  0.23690300  0.76575500  1.0
  O  O11  1  0.25829700  0.25829700  0.25829700  1.0
  O  O12  1  0.23690300  0.76575500  0.23690300  1.0
  O  O13  1  0.23424500  0.76309700  0.76309700  1.0
  O  O14  1  0.76309700  0.76309700  0.23424500  1.0
  O  O15  1  0.76309700  0.23424500  0.76309700  1.0

Get direct link