Li2V5(PO4)4

High-Entropy Materials HEA

MP-ID: mp-781462 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2V5(PO4)4

MP-ID

mp-781462

Elements

Sites

Density

3.2894

g/cm³

Volume

327.36

Å³

Cell a

8.1897

Cell b

8.3021

Cell c

5.2915

α Angle

92.09

β Angle

101.34

γ Angle

110.88

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
11.49	7.7044	23.9	(0,1,0)
11.87	7.4567	7.1	(1,0,0)
17.21	5.1530	1.1	(0,0,1)
18.60	4.7694	10.7	(1,0,-1)
19.40	4.5764	9.8	(1,1,0)
19.58	4.5339	88.4	(0,1,-1)
20.59	4.3133	2.1	(1,-1,-1)
21.84	4.0701	41.9	(0,1,1)
22.31	3.9856	86.3	(2,-1,0)
22.74	3.9103	9.3	(1,-1,1)
23.08	3.8539	39.2	(1,0,1)
23.09	3.8522	8.7	(0,2,0)
23.17	3.8386	4.1	(1,1,-1)
23.87	3.7284	1.3	(2,0,0)
26.17	3.4054	8.7	(2,0,-1)
27.24	3.2733	100.0	(0,2,-1)
27.81	3.2081	43.7	(1,-2,1)
27.82	3.2069	2.8	(1,-2,-1)
28.64	3.1166	55.2	(1,1,1)
29.79	2.9987	8.1	(1,2,0)
30.26	2.9537	22.7	(2,1,0)
30.55	2.9265	6.2	(0,2,1)
30.73	2.9096	19.9	(2,-1,1)
31.38	2.8507	25.9	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.40929

eV/atom

Energy/atom

-5.96731

eV/atom

Energy above Hull

2.1993

eV/atom

Uncorrected Energy

-5.2454

eV/atom

Volume/atom

12.12

Å³

c/a Ratio

0.6461

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0014

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.027500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.593

Element Family

Metalloid-Nonmetal

Solute Fraction

0.407

Interstitial Fraction

0.148

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0981

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1292

J/mol·K

Ω Parameter

0.6706

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.913%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8904

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.043

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtluw aaabwblp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781462

Reference Citation

The crystal structure and related material properties of Li2V5(PO4)4 were obtained from the Materials Project database (MP-ID: mp-781462, 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_Li2V5(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18965700
_cell_length_b   8.30205385
_cell_length_c   5.29147080
_cell_angle_alpha   92.09123358
_cell_angle_beta   101.33724377
_cell_angle_gamma   110.87704093
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2V5(PO4)4
_chemical_formula_sum   'Li2 V5 P4 O16'
_cell_volume   327.35628686
_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  0.29471800  0.60794600  0.05904200  1.0
  Li  Li1  1  0.70528200  0.39205400  0.94095800  1.0
  V  V2  1  0.77299900  0.09219000  0.25008900  1.0
  V  V3  1  0.00000000  0.00000000  0.00000000  1.0
  V  V4  1  0.67844200  0.64693600  0.41282300  1.0
  V  V5  1  0.32155800  0.35306400  0.58717700  1.0
  V  V6  1  0.22700100  0.90781000  0.74991100  1.0
  P  P7  1  0.42982700  0.14278900  0.20644800  1.0
  P  P8  1  0.03486300  0.61254900  0.29386500  1.0
  P  P9  1  0.96513700  0.38745100  0.70613500  1.0
  P  P10  1  0.57017300  0.85721100  0.79355200  1.0
  O  O11  1  0.97172300  0.31614100  0.21096100  1.0
  O  O12  1  0.87330600  0.74483600  0.30846800  1.0
  O  O13  1  0.26755600  0.08338900  0.02820900  1.0
  O  O14  1  0.51897000  0.89045100  0.23295000  1.0
  O  O15  1  0.56367300  0.33666800  0.17914900  1.0
  O  O16  1  0.10560600  0.72911000  0.17115200  1.0
  O  O17  1  0.82570500  0.34826800  0.51381800  1.0
  O  O18  1  0.38156000  0.26966800  0.36142700  1.0
  O  O19  1  0.61844000  0.73033200  0.63857300  1.0
  O  O20  1  0.17429500  0.65173200  0.48618200  1.0
  O  O21  1  0.89439400  0.27089000  0.82884800  1.0
  O  O22  1  0.43632700  0.66333200  0.82085100  1.0
  O  O23  1  0.48103000  0.10954900  0.76705000  1.0
  O  O24  1  0.73244400  0.91661100  0.97179100  1.0
  O  O25  1  0.12669400  0.25516400  0.69153200  1.0
  O  O26  1  0.02827700  0.68385900  0.78903900  1.0

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