Li3V2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-831152 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Li3V2(PO4)3

MP-ID

mp-831152

Elements

Sites

Density

2.8587

g/cm³

Volume

473.56

Å³

Cell a

9.0383

Cell b

9.0383

Cell c

9.0383

α Angle

55.99

β Angle

55.99

γ Angle

55.99

Space Group

R-3

Point Group

-3

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
11.65	7.5957	4.1	(1,1,1)
12.66	6.9934	1.6	(1,0,0)
14.34	6.1751	61.0	(1,1,0)
19.72	4.5022	62.5	(2,1,1)
20.94	4.2424	8.8	(1,0,-1)
23.42	3.7978	7.7	(2,2,2)
24.03	3.7038	100.0	(2,1,0)
28.92	3.0876	41.4	(2,2,0)
31.62	2.8296	61.4	(3,2,1)
32.48	2.7569	11.4	(2,0,-1)
32.48	2.7569	5.7	(1,0,-2)
35.98	2.4964	4.1	(3,0,1)
35.98	2.4964	8.1	(3,1,0)
36.69	2.4493	16.9	(2,-1,-1)
36.89	2.4365	2.6	(3,1,3)
36.89	2.4365	1.3	(3,3,1)
38.62	2.3311	11.8	(2,-1,2)
38.62	2.3311	5.9	(0,0,3)
40.05	2.2511	1.9	(4,2,2)
41.54	2.1741	9.6	(4,3,2)
42.62	2.1212	1.0	(2,0,-2)
42.80	2.1128	6.6	(4,2,1)
43.99	2.0584	4.2	(3,3,0)
44.34	2.0430	1.4	(3,1,-1)

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Energy Properties

Formation Energy/atom

-2.69199

eV/atom

Energy/atom

-7.66781

eV/atom

Energy above Hull

0.0356

eV/atom

Uncorrected Energy

-7.0856

eV/atom

Volume/atom

11.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1059

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1944

J/mol·K

Ω Parameter

0.3039

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.706%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9622

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.097

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwvkg aaadzjum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-831152

Reference Citation

The crystal structure and related material properties of Li3V2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-831152, 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_Li3V2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03830171
_cell_length_b   9.03830171
_cell_length_c   9.03830169
_cell_angle_alpha   55.98754061
_cell_angle_beta   55.98754061
_cell_angle_gamma   55.98754191
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3V2(PO4)3
_chemical_formula_sum   'Li6 V4 P6 O24'
_cell_volume   473.55554646
_cell_formula_units_Z   2
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  0.08015700  0.73327200  0.33386200  1.0
  Li  Li1  1  0.33386200  0.08015700  0.73327200  1.0
  Li  Li2  1  0.73327200  0.33386200  0.08015700  1.0
  Li  Li3  1  0.26672800  0.66613800  0.91984300  1.0
  Li  Li4  1  0.66613800  0.91984300  0.26672800  1.0
  Li  Li5  1  0.91984300  0.26672800  0.66613800  1.0
  V  V6  1  0.35037500  0.35037500  0.35037500  1.0
  V  V7  1  0.85516400  0.85516400  0.85516400  1.0
  V  V8  1  0.14483600  0.14483600  0.14483600  1.0
  V  V9  1  0.64962500  0.64962500  0.64962500  1.0
  P  P10  1  0.75246200  0.03886100  0.45828500  1.0
  P  P11  1  0.03886100  0.45828500  0.75246200  1.0
  P  P12  1  0.45828500  0.75246200  0.03886100  1.0
  P  P13  1  0.54171500  0.24753800  0.96113900  1.0
  P  P14  1  0.96113900  0.54171500  0.24753800  1.0
  P  P15  1  0.24753800  0.96113900  0.54171500  1.0
  O  O16  1  0.79004000  0.84561700  0.45649700  1.0
  O  O17  1  0.53714600  0.16621200  0.49389800  1.0
  O  O18  1  0.16621200  0.49389800  0.53714600  1.0
  O  O19  1  0.84561700  0.45649700  0.79004000  1.0
  O  O20  1  0.45649700  0.79004000  0.84561700  1.0
  O  O21  1  0.81166400  0.99578500  0.60895700  1.0
  O  O22  1  0.13836200  0.25454800  0.87510000  1.0
  O  O23  1  0.99578500  0.60895700  0.81166400  1.0
  O  O24  1  0.49389800  0.53714600  0.16621200  1.0
  O  O25  1  0.25454800  0.87510000  0.13836200  1.0
  O  O26  1  0.60895700  0.81166400  0.99578500  1.0
  O  O27  1  0.87510000  0.13836200  0.25454800  1.0
  O  O28  1  0.12490000  0.86163800  0.74545200  1.0
  O  O29  1  0.39104300  0.18833600  0.00421500  1.0
  O  O30  1  0.74545200  0.12490000  0.86163800  1.0
  O  O31  1  0.50610200  0.46285400  0.83378800  1.0
  O  O32  1  0.00421500  0.39104300  0.18833600  1.0
  O  O33  1  0.86163800  0.74545200  0.12490000  1.0
  O  O34  1  0.18833600  0.00421500  0.39104300  1.0
  O  O35  1  0.54350300  0.20996000  0.15438300  1.0
  O  O36  1  0.15438300  0.54350300  0.20996000  1.0
  O  O37  1  0.83378800  0.50610200  0.46285400  1.0
  O  O38  1  0.46285400  0.83378800  0.50610200  1.0
  O  O39  1  0.20996000  0.15438300  0.54350300  1.0

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