Li4V3NiO8

High-Entropy Materials HEA

MP-ID: mp-807975 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4V3NiO8

MP-ID

mp-807975

Elements

Sites

Density

4.0737

g/cm³

Volume

149.71

Å³

Cell a

5.9276

Cell b

5.9385

Cell c

5.9575

α Angle

119.62

β Angle

90.68

γ Angle

119.35

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
18.18	4.8791	100.0	(0,0,1)
35.17	2.5516	26.3	(0,2,-1)
35.26	2.5455	6.1	(2,0,-1)
35.66	2.5180	13.2	(2,-2,1)
36.84	2.4396	4.1	(0,0,2)
36.92	2.4349	5.8	(0,2,-2)
36.93	2.4339	4.6	(2,0,0)
37.09	2.4242	3.8	(2,-2,0)
42.65	2.1199	27.9	(0,2,0)
42.79	2.1135	24.5	(2,0,-2)
43.33	2.0884	27.2	(2,-2,2)
46.92	1.9367	4.8	(2,-2,-1)
46.98	1.9342	8.7	(2,0,1)
47.02	1.9325	2.0	(0,2,-3)
56.38	1.6320	2.6	(0,2,1)
56.54	1.6278	6.9	(2,0,-3)
56.59	1.6264	2.0	(0,0,3)
57.14	1.6119	4.6	(2,-2,3)
61.95	1.4979	5.7	(2,2,-2)
62.06	1.4956	7.7	(2,-2,-2)
62.27	1.4910	7.8	(2,0,2)
62.35	1.4893	6.1	(0,2,-4)
62.57	1.4845	6.9	(2,-4,2)
62.70	1.4818	7.1	(4,-2,0)

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Energy Properties

Formation Energy/atom

-2.15459

eV/atom

Energy/atom

-7.17029

eV/atom

Energy above Hull

0.1996

eV/atom

Uncorrected Energy

-6.3492

eV/atom

Volume/atom

9.36

Å³

c/a Ratio

1.0050

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046760

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

1.6292

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.208%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0821

smaller = more stable mixing

VEC

3.813

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.964

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtzfz aaabwbvw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807975

Reference Citation

The crystal structure and related material properties of Li4V3NiO8 were obtained from the Materials Project database (MP-ID: mp-807975, 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_Li4V3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92764300
_cell_length_b   5.93853942
_cell_length_c   5.95751714
_cell_angle_alpha   119.61819773
_cell_angle_beta   90.68488043
_cell_angle_gamma   119.34595719
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V3NiO8
_chemical_formula_sum   'Li4 V3 Ni1 O8'
_cell_volume   149.71203685
_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  0.50000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.50000000  0.50000000  0.50000000  1.0
  V  V4  1  0.50000000  0.00000000  0.00000000  1.0
  V  V5  1  0.50000000  0.50000000  0.00000000  1.0
  V  V6  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.71528100  0.97328100  0.76519700  1.0
  O  O9  1  0.21905700  0.95553700  0.77278700  1.0
  O  O10  1  0.21087600  0.48271000  0.77278700  1.0
  O  O11  1  0.28471900  0.02671900  0.23480300  1.0
  O  O12  1  0.71872500  0.47389700  0.77407600  1.0
  O  O13  1  0.78094300  0.04446300  0.22721300  1.0
  O  O14  1  0.78912400  0.51729000  0.22721300  1.0
  O  O15  1  0.28127500  0.52610300  0.22592400  1.0

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