Li7V3Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-760800 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Li7V3Ni(PO4)6

MP-ID

mp-760800

Elements

Sites

Density

2.8057

g/cm³

Volume

491.18

Å³

Cell a

8.8493

Cell b

8.8493

Cell c

8.8493

α Angle

60.10

β Angle

60.10

γ Angle

60.10

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Trigonal R

Stability

Packing Fraction

0.7400

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
14.14	6.2624	28.9	(1,1,0)
20.04	4.4317	18.6	(1,0,-1)
20.07	4.4247	51.8	(2,1,1)
23.56	3.7769	100.0	(2,1,0)
24.66	3.6099	4.3	(2,2,2)
28.51	3.1312	32.5	(2,2,0)
31.10	2.8755	19.0	(2,0,-1)
31.98	2.7988	39.7	(3,2,1)
35.07	2.5586	19.9	(2,-1,-1)
35.09	2.5573	10.0	(3,1,0)
40.79	2.2123	1.8	(4,2,2)
42.68	2.1187	1.4	(2,1,-2)
42.68	2.1183	3.4	(3,1,-1)
42.72	2.1164	1.0	(4,2,1)
42.72	2.1164	2.0	(4,1,2)
42.76	2.1149	1.8	(4,3,2)
42.76	2.1149	3.7	(4,2,3)
43.31	2.0889	3.0	(3,0,-1)
43.35	2.0875	1.2	(3,3,0)
45.80	1.9813	6.3	(3,2,-1)
45.84	1.9794	9.6	(4,3,1)
47.59	1.9106	2.3	(4,1,0)
48.16	1.8895	5.4	(2,2,-2)
48.19	1.8884	5.3	(4,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.57585

eV/atom

Energy/atom

-7.39630

eV/atom

Energy above Hull

0.0924

eV/atom

Uncorrected Energy

-6.8078

eV/atom

Volume/atom

11.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9900

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.585

Element Family

Metalloid-Nonmetal

Solute Fraction

0.415

Interstitial Fraction

0.146

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1784

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7974

J/mol·K

Ω Parameter

0.2827

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.745%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9806

smaller = more stable mixing

VEC

3.854

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.404

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabvfcx aaadrvud aaadzuxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760800

Reference Citation

The crystal structure and related material properties of Li7V3Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-760800, 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…

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

Raw CIF Data

# generated using pymatgen
data_Li7V3Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84933084
_cell_length_b   8.84933084
_cell_length_c   8.84933040
_cell_angle_alpha   60.10466089
_cell_angle_beta   60.10466089
_cell_angle_gamma   60.10465837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7V3Ni(PO4)6
_chemical_formula_sum   'Li7 V3 Ni1 P6 O24'
_cell_volume   491.18479547
_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  0.61838400  0.25986600  0.78652800  1.0
  Li  Li1  1  0.25986600  0.78652800  0.61838400  1.0
  Li  Li2  1  0.17571800  0.34642000  0.79002800  1.0
  Li  Li3  1  0.02207000  0.02207000  0.02207000  1.0
  Li  Li4  1  0.78652800  0.61838400  0.25986600  1.0
  Li  Li5  1  0.79002800  0.17571800  0.34642000  1.0
  Li  Li6  1  0.34642000  0.79002800  0.17571800  1.0
  V  V7  1  0.64635800  0.64635800  0.64635800  1.0
  V  V8  1  0.85618800  0.85618800  0.85618800  1.0
  V  V9  1  0.35556900  0.35556900  0.35556900  1.0
  Ni  Ni10  1  0.15103100  0.15103100  0.15103100  1.0
  P  P11  1  0.25395000  0.53979200  0.95574000  1.0
  P  P12  1  0.95574000  0.25395000  0.53979200  1.0
  P  P13  1  0.53979200  0.95574000  0.25395000  1.0
  P  P14  1  0.45482500  0.03969800  0.75414200  1.0
  P  P15  1  0.03969800  0.75414200  0.45482500  1.0
  P  P16  1  0.75414200  0.45482500  0.03969800  1.0
  O  O17  1  0.12276300  0.28912500  0.50754400  1.0
  O  O18  1  0.50754400  0.12276300  0.28912500  1.0
  O  O19  1  0.28912500  0.50754400  0.12276300  1.0
  O  O20  1  0.09173500  0.72486800  0.92166900  1.0
  O  O21  1  0.42164900  0.56520600  0.77287100  1.0
  O  O22  1  0.22224800  0.37655000  0.96861900  1.0
  O  O23  1  0.92166900  0.09173500  0.72486800  1.0
  O  O24  1  0.77287100  0.42164900  0.56520600  1.0
  O  O25  1  0.56520600  0.77287100  0.42164900  1.0
  O  O26  1  0.61923400  0.02397900  0.78870600  1.0
  O  O27  1  0.27696700  0.04645100  0.92873700  1.0
  O  O28  1  0.02397900  0.78870600  0.61923400  1.0
  O  O29  1  0.96861900  0.22224800  0.37655000  1.0
  O  O30  1  0.72486800  0.92166900  0.09173500  1.0
  O  O31  1  0.37655000  0.96861900  0.22224800  1.0
  O  O32  1  0.41251800  0.22911400  0.60108200  1.0
  O  O33  1  0.22911400  0.60108200  0.41251800  1.0
  O  O34  1  0.04645100  0.92873700  0.27696700  1.0
  O  O35  1  0.78870600  0.61923400  0.02397900  1.0
  O  O36  1  0.60108200  0.41251800  0.22911400  1.0
  O  O37  1  0.92873700  0.27696700  0.04645100  1.0
  O  O38  1  0.70603600  0.49745500  0.87643600  1.0
  O  O39  1  0.49745500  0.87643600  0.70603600  1.0
  O  O40  1  0.87643600  0.70603600  0.49745500  1.0

Get direct link