Li4V2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-761150 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li4V2(PO4)3

MP-ID

mp-761150

Elements

Sites

Density

2.7881

g/cm³

Volume

493.80

Å³

Cell a

8.8339

Cell b

8.8339

Cell c

8.6241

α Angle

61.44

β Angle

61.44

γ Angle

62.18

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

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
14.11	6.2763	9.9	(1,1,0)
14.13	6.2668	25.3	(1,0,1)
19.46	4.5615	5.5	(1,-1,0)
19.92	4.4575	30.2	(1,0,-1)
20.13	4.4121	87.0	(2,1,1)
20.60	4.3116	20.6	(1,1,2)
23.12	3.8463	2.8	(1,-1,1)
23.21	3.8316	97.1	(2,0,1)
23.39	3.8033	100.0	(2,1,0)
23.82	3.7363	81.4	(1,0,2)
24.89	3.5774	1.4	(0,0,2)
25.22	3.5307	10.3	(2,2,2)
28.44	3.1382	35.0	(2,2,0)
28.49	3.1334	60.6	(2,0,2)
30.24	2.9555	17.6	(2,-1,0)
30.69	2.9130	11.2	(2,0,-1)
31.16	2.8705	27.0	(1,0,-2)
32.03	2.7946	12.7	(3,2,1)
32.06	2.7920	36.9	(3,1,2)
32.66	2.7415	19.2	(2,1,3)
34.32	2.6131	33.7	(2,-1,-1)
34.44	2.6039	11.0	(3,0,1)
34.70	2.5854	14.6	(3,1,0)
35.13	2.5545	13.4	(1,1,-2)

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Energy Properties

Formation Energy/atom

-2.64159

eV/atom

Energy/atom

-7.47138

eV/atom

Energy above Hull

0.0625

eV/atom

Uncorrected Energy

-6.9169

eV/atom

Volume/atom

11.76

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020250

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

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1376

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4577

J/mol·K

Ω Parameter

0.2671

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.018%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0081

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.134

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvgct aaaefsxk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761150

Reference Citation

The crystal structure and related material properties of Li4V2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-761150, 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

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Raw CIF Data

# generated using pymatgen
data_Li4V2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83391213
_cell_length_b   8.83391213
_cell_length_c   8.62406292
_cell_angle_alpha   61.43804912
_cell_angle_beta   61.43804912
_cell_angle_gamma   62.17659528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V2(PO4)3
_chemical_formula_sum   'Li8 V4 P6 O24'
_cell_volume   493.80218094
_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  0.20605200  0.20948600  0.45233700  1.0
  Li  Li1  1  0.79051400  0.79394800  0.04766300  1.0
  Li  Li2  1  0.42736700  0.80674700  0.70108500  1.0
  Li  Li3  1  0.80674700  0.42736700  0.20108500  1.0
  Li  Li4  1  0.19325300  0.57263300  0.79891500  1.0
  Li  Li5  1  0.57263300  0.19325300  0.29891500  1.0
  Li  Li6  1  0.20948600  0.20605200  0.95233700  1.0
  Li  Li7  1  0.79394800  0.79051400  0.54766300  1.0
  V  V8  1  0.13953800  0.64046600  0.14526900  1.0
  V  V9  1  0.35953400  0.86046200  0.35473100  1.0
  V  V10  1  0.64046600  0.13953800  0.64526900  1.0
  V  V11  1  0.86046200  0.35953400  0.85473100  1.0
  P  P12  1  0.73984700  0.55392100  0.46078200  1.0
  P  P13  1  0.44607900  0.26015300  0.03921800  1.0
  P  P14  1  0.03523600  0.96476400  0.75000000  1.0
  P  P15  1  0.96476400  0.03523600  0.25000000  1.0
  P  P16  1  0.55392100  0.73984700  0.96078200  1.0
  P  P17  1  0.26015300  0.44607900  0.53921800  1.0
  O  O18  1  0.57037400  0.72655100  0.46927500  1.0
  O  O19  1  0.87938700  0.59069400  0.25636900  1.0
  O  O20  1  0.70297600  0.38529000  0.49297700  1.0
  O  O21  1  0.61471000  0.29702400  0.00702300  1.0
  O  O22  1  0.40930600  0.12061300  0.24363100  1.0
  O  O23  1  0.27344900  0.42962600  0.03072500  1.0
  O  O24  1  0.01318000  0.12960300  0.78437800  1.0
  O  O25  1  0.05862600  0.77832600  0.91008000  1.0
  O  O26  1  0.12960300  0.01318000  0.28437800  1.0
  O  O27  1  0.77832600  0.05862600  0.41008000  1.0
  O  O28  1  0.81187100  0.53240100  0.60445900  1.0
  O  O29  1  0.53240100  0.81187100  0.10445900  1.0
  O  O30  1  0.46759900  0.18812900  0.89554100  1.0
  O  O31  1  0.18812900  0.46759900  0.39554100  1.0
  O  O32  1  0.22167400  0.94137400  0.58992000  1.0
  O  O33  1  0.87039700  0.98682000  0.71562200  1.0
  O  O34  1  0.94137400  0.22167400  0.08992000  1.0
  O  O35  1  0.98682000  0.87039700  0.21562200  1.0
  O  O36  1  0.72655100  0.57037400  0.96927500  1.0
  O  O37  1  0.59069400  0.87938700  0.75636900  1.0
  O  O38  1  0.38529000  0.70297600  0.99297700  1.0
  O  O39  1  0.29702400  0.61471000  0.50702300  1.0
  O  O40  1  0.12061300  0.40930600  0.74363100  1.0
  O  O41  1  0.42962600  0.27344900  0.53072500  1.0

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