LiV2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-858880 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiV2(PO4)3

MP-ID

mp-858880

Elements

Sites

Density

2.8957

g/cm³

Volume

451.58

Å³

Cell a

8.3389

Cell b

8.3491

Cell c

8.8746

α Angle

117.64

β Angle

90.26

γ Angle

119.90

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
11.83	7.4823	2.0	(0,0,1)
12.87	6.8798	4.3	(1,0,0)
14.52	6.1022	100.0	(0,1,0)
14.57	6.0787	4.6	(1,0,-1)
14.64	6.0526	52.3	(1,-1,1)
19.96	4.4476	53.9	(1,-1,-1)
20.04	4.4317	29.8	(1,0,1)
21.27	4.1781	17.0	(1,1,-1)
21.28	4.1744	74.2	(1,-2,1)
21.31	4.1694	66.8	(2,-1,0)
23.32	3.8146	1.4	(1,0,-2)
23.78	3.7411	17.3	(0,0,2)
24.33	3.6586	41.2	(1,-2,0)
24.36	3.6539	13.5	(1,1,0)
24.39	3.6493	23.5	(2,-1,-1)
24.44	3.6420	34.2	(1,1,-2)
24.49	3.6349	41.1	(2,-1,1)
24.51	3.6324	20.7	(1,-2,2)
24.95	3.5687	1.3	(2,0,-1)
25.90	3.4399	21.9	(2,0,0)
25.92	3.4370	72.1	(0,2,-2)
29.27	3.0511	2.0	(0,2,0)
29.39	3.0393	1.8	(2,0,-2)
29.52	3.0263	38.4	(2,-2,2)

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Energy Properties

Formation Energy/atom

2.32477

eV/atom

Energy/atom

-2.99182

eV/atom

Energy above Hull

4.9798

eV/atom

Uncorrected Energy

-2.6956

eV/atom

Volume/atom

12.54

Å³

c/a Ratio

1.0642

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0006

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.5406

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.220%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8139

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.348

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwwnw aaabwytl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-858880

Reference Citation

The crystal structure and related material properties of LiV2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-858880, 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_LiV2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33888200
_cell_length_b   8.34909714
_cell_length_c   8.87455794
_cell_angle_alpha   117.63968178
_cell_angle_beta   90.25585297
_cell_angle_gamma   119.90199837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2(PO4)3
_chemical_formula_sum   'Li2 V4 P6 O24'
_cell_volume   451.58426539
_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  0.53640600  0.21695800  0.86175300  1.0
  Li  Li1  1  0.46359400  0.78304200  0.13824700  1.0
  V  V2  1  0.76994600  0.41779200  0.94270500  1.0
  V  V3  1  0.28820200  0.42362700  0.42937600  1.0
  V  V4  1  0.71179800  0.57637300  0.57062400  1.0
  V  V5  1  0.23005400  0.58220800  0.05729500  1.0
  P  P6  1  0.74903600  0.71530000  0.75177000  1.0
  P  P7  1  0.47641700  0.00764100  0.74546100  1.0
  P  P8  1  0.03312300  0.28280400  0.75110100  1.0
  P  P9  1  0.96687700  0.71719600  0.24889900  1.0
  P  P10  1  0.52358300  0.99235900  0.25453900  1.0
  P  P11  1  0.25096400  0.28470000  0.24823000  1.0
  O  O12  1  0.43250000  0.60087100  0.89415300  1.0
  O  O13  1  0.85885600  0.68440700  0.80295900  1.0
  O  O14  1  0.22061700  0.74313600  0.80078200  1.0
  O  O15  1  0.37214800  0.89137600  0.89760100  1.0
  O  O16  1  0.69668500  0.92873400  0.91690100  1.0
  O  O17  1  0.05906400  0.04999000  0.57104300  1.0
  O  O18  1  0.45166300  0.18169600  0.72065900  1.0
  O  O19  1  0.84807400  0.21802400  0.57200400  1.0
  O  O20  1  0.92225200  0.38542400  0.79446900  1.0
  O  O21  1  0.27904400  0.38758100  0.72880100  1.0
  O  O22  1  0.21543100  0.41667600  0.58029300  1.0
  O  O23  1  0.64188800  0.52427800  0.73729800  1.0
  O  O24  1  0.35811200  0.47572200  0.26270200  1.0
  O  O25  1  0.78456900  0.58332400  0.41970700  1.0
  O  O26  1  0.72095600  0.61241900  0.27119900  1.0
  O  O27  1  0.07774800  0.61457600  0.20553100  1.0
  O  O28  1  0.15192600  0.78197600  0.42799600  1.0
  O  O29  1  0.54833700  0.81830400  0.27934100  1.0
  O  O30  1  0.94093600  0.95001000  0.42895700  1.0
  O  O31  1  0.30331500  0.07126600  0.08309900  1.0
  O  O32  1  0.62785200  0.10862400  0.10239900  1.0
  O  O33  1  0.77938300  0.25686400  0.19921800  1.0
  O  O34  1  0.14114400  0.31559300  0.19704000  1.0
  O  O35  1  0.56750000  0.39912900  0.10584700  1.0

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