Li7V6Ni5O24

High-Entropy Materials HEA

MP-ID: mp-769574 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li7V6Ni5O24

MP-ID

mp-769574

Elements

Sites

Density

4.0110

g/cm³

Volume

427.12

Å³

Cell a

5.8346

Cell b

5.8977

Cell c

13.0520

α Angle

102.56

β Angle

102.75

γ Angle

89.74

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.27	6.2062	34.7	(0,0,2)
15.48	5.7250	31.3	(0,1,-1)
15.59	5.6848	30.2	(1,0,0)
18.39	4.8251	100.0	(0,1,1)
18.64	4.7595	16.6	(1,0,-2)
21.38	4.1569	3.1	(1,1,-1)
21.47	4.1384	27.9	(1,-1,0)
21.48	4.1375	27.6	(0,0,3)
22.62	3.9308	11.6	(1,-1,-1)
22.68	3.9211	10.7	(1,-1,1)
23.48	3.7887	12.6	(1,0,2)
23.54	3.7798	11.8	(0,1,-3)
25.68	3.4696	9.3	(1,1,1)
25.91	3.4382	8.8	(1,1,-3)
28.77	3.1031	6.1	(0,0,4)
29.26	3.0526	6.9	(0,1,3)
29.53	3.0252	6.0	(1,0,-4)
30.31	2.9487	5.8	(0,2,-1)
30.33	2.9470	5.9	(1,1,2)
30.49	2.9320	22.2	(1,-1,-3)
30.62	2.9200	48.8	(1,-1,3)
30.64	2.9182	86.4	(1,1,-4)
30.65	2.9173	86.3	(2,0,-1)
31.11	2.8752	5.2	(0,2,0)

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Energy Properties

Formation Energy/atom

-2.12501

eV/atom

Energy/atom

-7.25638

eV/atom

Energy above Hull

0.0180

eV/atom

Uncorrected Energy

-6.3185

eV/atom

Volume/atom

10.17

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021070

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

1.1498

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5591

J/mol·K

Ω Parameter

1.8711

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.188%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0157

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.190

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8294

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzlcu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769574

Reference Citation

The crystal structure and related material properties of Li7V6Ni5O24 were obtained from the Materials Project database (MP-ID: mp-769574, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li7V6Ni5O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83460100
_cell_length_b   5.89768187
_cell_length_c   13.05197951
_cell_angle_alpha   102.56328388
_cell_angle_beta   102.74999370
_cell_angle_gamma   89.74182390
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7V6Ni5O24
_chemical_formula_sum   'Li7 V6 Ni5 O24'
_cell_volume   427.11714740
_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  0.66657300  0.66944900  0.83222300  1.0
  Li  Li1  1  0.16584700  0.66940500  0.83161500  1.0
  Li  Li2  1  0.83767600  0.83385700  0.66799300  1.0
  Li  Li3  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li4  1  0.16232400  0.16614300  0.33200700  1.0
  Li  Li5  1  0.83415300  0.33059500  0.16838500  1.0
  Li  Li6  1  0.33342700  0.33055100  0.16777700  1.0
  V  V7  1  0.37597800  0.12829500  0.75164500  1.0
  V  V8  1  0.29405300  0.53814000  0.58247900  1.0
  V  V9  1  0.70594700  0.46186000  0.41752100  1.0
  V  V10  1  0.62402200  0.87170500  0.24835500  1.0
  V  V11  1  0.04194700  0.79106700  0.08371100  1.0
  V  V12  1  0.95805300  0.20893300  0.91628900  1.0
  Ni  Ni13  1  0.83711900  0.33472400  0.66784900  1.0
  Ni  Ni14  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni15  1  0.16288100  0.66527600  0.33215100  1.0
  Ni  Ni16  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni17  1  0.50000000  0.50000000  0.00000000  1.0
  O  O18  1  0.41766600  0.40545000  0.83454900  1.0
  O  O19  1  0.41713800  0.92696200  0.83401000  1.0
  O  O20  1  0.09170400  0.09124500  0.67134400  1.0
  O  O21  1  0.58101400  0.08772600  0.66621300  1.0
  O  O22  1  0.57618800  0.57592200  0.66436700  1.0
  O  O23  1  0.08710600  0.57618900  0.66246900  1.0
  O  O24  1  0.25917200  0.25670900  0.50365600  1.0
  O  O25  1  0.25419100  0.74687400  0.49908500  1.0
  O  O26  1  0.74082800  0.74329100  0.49634400  1.0
  O  O27  1  0.74580900  0.25312600  0.50091500  1.0
  O  O28  1  0.42381200  0.42407800  0.33563300  1.0
  O  O29  1  0.91289400  0.42381100  0.33753100  1.0
  O  O30  1  0.90829600  0.90875500  0.32865600  1.0
  O  O31  1  0.41898600  0.91227400  0.33378700  1.0
  O  O32  1  0.58286200  0.07303800  0.16599000  1.0
  O  O33  1  0.58233400  0.59455000  0.16545100  1.0
  O  O34  1  0.08074000  0.06562700  0.16010800  1.0
  O  O35  1  0.08409900  0.59344700  0.16674800  1.0
  O  O36  1  0.74865500  0.75001500  0.00180400  1.0
  O  O37  1  0.25534000  0.75030500  0.00145700  1.0
  O  O38  1  0.25134500  0.24998500  0.99819600  1.0
  O  O39  1  0.74466000  0.24969500  0.99854300  1.0
  O  O40  1  0.91590100  0.40655300  0.83325200  1.0
  O  O41  1  0.91926000  0.93437300  0.83989200  1.0

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