Li5V3(NiO5)2

High-Entropy Materials HEA

MP-ID: mp-857284 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5V3(NiO5)2

MP-ID

mp-857284

Elements

Sites

Density

4.1057

g/cm³

Volume

188.03

Å³

Cell a

5.0697

Cell b

5.2022

Cell c

7.9256

α Angle

106.97

β Angle

102.67

γ Angle

100.62

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
12.20	7.2538	60.8	(0,0,1)
18.30	4.8475	65.7	(0,1,-1)
18.50	4.7964	2.3	(0,1,0)
18.61	4.7681	75.5	(1,0,0)
19.08	4.6526	64.8	(1,0,-1)
22.53	3.9471	40.3	(1,-1,0)
24.54	3.6269	1.0	(0,0,2)
25.57	3.4839	61.1	(0,1,1)
26.20	3.4018	2.5	(1,0,-2)
27.20	3.2789	8.8	(1,1,-1)
29.73	3.0053	26.2	(1,1,0)
30.08	2.9707	24.8	(1,1,-2)
32.78	2.7322	10.0	(1,-1,2)
34.32	2.6131	19.4	(1,-1,-2)
35.11	2.5562	8.3	(0,2,-1)
35.17	2.5516	10.0	(1,0,2)
35.31	2.5420	36.0	(0,1,-3)
36.08	2.4895	7.2	(2,0,-1)
36.46	2.4645	1.2	(1,0,-3)
37.09	2.4238	2.0	(0,2,-2)
37.18	2.4179	6.7	(0,0,3)
37.22	2.4160	5.2	(1,-2,0)
37.50	2.3982	1.5	(0,2,0)
37.99	2.3688	8.1	(2,-1,-1)

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Energy Properties

Formation Energy/atom

1.06880

eV/atom

Energy/atom

-3.82302

eV/atom

Energy above Hull

3.3230

eV/atom

Uncorrected Energy

-2.9704

eV/atom

Volume/atom

9.40

Å³

c/a Ratio

1.5633

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.4400

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.023610

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

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

1.6192

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.107%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0760

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.976

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwuem aaabwxnw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-857284

Reference Citation

The crystal structure and related material properties of Li5V3(NiO5)2 were obtained from the Materials Project database (MP-ID: mp-857284, 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_Li5V3(NiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06970500
_cell_length_b   5.20218572
_cell_length_c   7.92562277
_cell_angle_alpha   106.96862444
_cell_angle_beta   102.66512063
_cell_angle_gamma   100.61921618
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5V3(NiO5)2
_chemical_formula_sum   'Li5 V3 Ni2 O10'
_cell_volume   188.03234687
_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  0.34041600  0.08266200  0.42397000  1.0
  Li  Li1  1  0.84141800  0.74645400  0.76969500  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.15858200  0.25354600  0.23030500  1.0
  Li  Li4  1  0.65958400  0.91733800  0.57603000  1.0
  V  V5  1  0.00000000  0.50000000  0.00000000  1.0
  V  V6  1  0.91703700  0.13099300  0.88159400  1.0
  V  V7  1  0.08296300  0.86900700  0.11840600  1.0
  Ni  Ni8  1  0.72070900  0.31277700  0.68295900  1.0
  Ni  Ni9  1  0.27929100  0.68722300  0.31704100  1.0
  O  O10  1  0.30278800  0.36435800  0.87268100  1.0
  O  O11  1  0.43574200  0.82043800  0.95687400  1.0
  O  O12  1  0.04344300  0.20682200  0.55045900  1.0
  O  O13  1  0.79514100  0.01866900  0.22404400  1.0
  O  O14  1  0.13180400  0.56223500  0.67290000  1.0
  O  O15  1  0.86819600  0.43776500  0.32710000  1.0
  O  O16  1  0.20485900  0.98133100  0.77595600  1.0
  O  O17  1  0.95655700  0.79317800  0.44954100  1.0
  O  O18  1  0.56425800  0.17956200  0.04312600  1.0
  O  O19  1  0.69721200  0.63564200  0.12731900  1.0

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