Li3V2P5O18

High-Entropy Materials HEA

MP-ID: mp-821758 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3V2P5O18

MP-ID

mp-821758

Elements

Sites

Density

2.9767

g/cm³

Volume

631.00

Å³

Cell a

9.3316

Cell b

10.5770

Cell c

6.4395

α Angle

93.06

β Angle

91.90

γ Angle

95.76

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
8.42	10.5065	6.4	(0,1,0)
9.53	9.2775	1.6	(1,0,0)
12.06	7.3367	25.9	(1,-1,0)
13.36	6.6261	32.7	(1,1,0)
15.75	5.6263	12.2	(0,1,-1)
16.47	5.3809	21.7	(1,0,-1)
16.58	5.3475	16.6	(0,1,1)
16.88	5.2533	100.0	(0,2,0)
17.09	5.1889	4.6	(1,0,1)
18.27	4.8558	36.4	(1,-1,1)
18.44	4.8120	2.9	(1,-1,-1)
18.54	4.7860	81.8	(1,-2,0)
18.61	4.7670	30.0	(1,1,-1)
19.13	4.6387	1.9	(2,0,0)
19.85	4.4726	1.3	(1,1,1)
20.26	4.3831	3.3	(1,2,0)
21.23	4.1857	73.3	(0,2,-1)
22.81	3.8984	16.6	(1,-2,1)
23.53	3.7809	25.9	(1,-2,-1)
24.32	3.6603	4.3	(2,-1,-1)
24.62	3.6162	6.3	(2,-1,1)
25.13	3.5431	20.3	(2,1,-1)
25.34	3.5146	5.8	(1,2,1)
25.43	3.5022	5.9	(0,3,0)

Get direct link

Energy Properties

Formation Energy/atom

0.52249

eV/atom

Energy/atom

-4.47877

eV/atom

Energy above Hull

3.1945

eV/atom

Uncorrected Energy

-3.9157

eV/atom

Volume/atom

11.27

Å³

c/a Ratio

0.6901

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9360

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.179

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0195

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4760

J/mol·K

Ω Parameter

0.2746

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.599%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8842

smaller = more stable mixing

VEC

3.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.151

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7354

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabutqc aaabxerp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-821758

Reference Citation

The crystal structure and related material properties of Li3V2P5O18 were obtained from the Materials Project database (MP-ID: mp-821758, 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…

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

Raw CIF Data

# generated using pymatgen
data_Li3V2P5O18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.33155300
_cell_length_b   10.57703957
_cell_length_c   6.43949532
_cell_angle_alpha   93.06072214
_cell_angle_beta   91.90268306
_cell_angle_gamma   95.75780136
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3V2P5O18
_chemical_formula_sum   'Li6 V4 P10 O36'
_cell_volume   630.99511824
_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  0.66706600  0.12612000  0.20859400  1.0
  Li  Li1  1  0.40132800  0.44693800  0.73107400  1.0
  Li  Li2  1  0.86854200  0.99419900  0.06088000  1.0
  Li  Li3  1  0.33293400  0.87388000  0.79140600  1.0
  Li  Li4  1  0.59867200  0.55306200  0.26892600  1.0
  Li  Li5  1  0.13145800  0.00580100  0.93912000  1.0
  V  V6  1  0.40937500  0.22737500  0.34564700  1.0
  V  V7  1  0.04767000  0.66951700  0.22808100  1.0
  V  V8  1  0.95233000  0.33048300  0.77191900  1.0
  V  V9  1  0.59062500  0.77262500  0.65435300  1.0
  P  P10  1  0.89690900  0.82966700  0.72749500  1.0
  P  P11  1  0.35146000  0.72187200  0.41474500  1.0
  P  P12  1  0.20237400  0.51509400  0.95548700  1.0
  P  P13  1  0.60244300  0.77999400  0.99092200  1.0
  P  P14  1  0.82584500  0.83018600  0.41651900  1.0
  P  P15  1  0.39755700  0.22000600  0.00907800  1.0
  P  P16  1  0.10309100  0.17033300  0.27250500  1.0
  P  P17  1  0.17415500  0.16981400  0.58348100  1.0
  P  P18  1  0.79762600  0.48490600  0.04451300  1.0
  P  P19  1  0.64854000  0.27812800  0.58525500  1.0
  O  O20  1  0.68390900  0.58142000  0.95320800  1.0
  O  O21  1  0.51976700  0.78193400  0.83661800  1.0
  O  O22  1  0.90361800  0.90988600  0.56960700  1.0
  O  O23  1  0.10038500  0.33160500  0.91858000  1.0
  O  O24  1  0.24963800  0.60972600  0.82540000  1.0
  O  O25  1  0.89961500  0.66839500  0.08142000  1.0
  O  O26  1  0.52638400  0.72460400  0.11236000  1.0
  O  O27  1  0.19035300  0.99438100  0.68243900  1.0
  O  O28  1  0.59785800  0.06313900  0.64044400  1.0
  O  O29  1  0.95521200  0.01642900  0.82361800  1.0
  O  O30  1  0.06897500  0.31344300  0.63545500  1.0
  O  O31  1  0.59904300  0.26247800  0.42189900  1.0
  O  O32  1  0.93102500  0.68655700  0.36454500  1.0
  O  O33  1  0.04478800  0.98357100  0.17638200  1.0
  O  O34  1  0.47361600  0.27539600  0.88764000  1.0
  O  O35  1  0.48023300  0.21806600  0.16338200  1.0
  O  O36  1  0.70113600  0.71881500  0.45303500  1.0
  O  O37  1  0.31046200  0.02692300  0.98219800  1.0
  O  O38  1  0.79253600  0.30688100  0.62478200  1.0
  O  O39  1  0.20746400  0.69311900  0.37521800  1.0
  O  O40  1  0.09638200  0.09011400  0.43039300  1.0
  O  O41  1  0.24250800  0.21461100  0.25142400  1.0
  O  O42  1  0.03046800  0.36441400  0.24025200  1.0
  O  O43  1  0.75749200  0.78538900  0.74857600  1.0
  O  O44  1  0.29886400  0.28118500  0.54696500  1.0
  O  O45  1  0.85023800  0.33458500  0.93297000  1.0
  O  O46  1  0.14976200  0.66541500  0.06703000  1.0
  O  O47  1  0.75036200  0.39027400  0.17460000  1.0
  O  O48  1  0.68953800  0.97307700  0.01780200  1.0
  O  O49  1  0.58088100  0.46509900  0.64981000  1.0
  O  O50  1  0.80964700  0.00561900  0.31756100  1.0
  O  O51  1  0.96953200  0.63558600  0.75974800  1.0
  O  O52  1  0.40095700  0.73752200  0.57810100  1.0
  O  O53  1  0.31609100  0.41858000  0.04679200  1.0
  O  O54  1  0.41911900  0.53490100  0.35019000  1.0
  O  O55  1  0.40214200  0.93686100  0.35955600  1.0

Get direct link