Li3VP3O11

High-Entropy Materials HEA

MP-ID: mp-798859 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3VP3O11

MP-ID

mp-798859

Elements

Sites

Density

2.6994

g/cm³

Volume

419.15

Å³

Cell a

9.5755

Cell b

8.2749

Cell c

6.0410

α Angle

95.64

β Angle

101.51

γ Angle

114.18

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
11.96	7.4028	37.8	(1,-1,0)
11.97	7.3945	30.5	(0,1,0)
15.28	5.7985	100.0	(0,0,1)
16.11	5.5032	38.8	(1,0,-1)
17.43	5.0871	59.5	(0,1,-1)
19.11	4.6434	9.1	(2,-1,0)
19.15	4.6339	18.7	(1,-1,-1)
19.73	4.4988	19.6	(1,-1,1)
21.03	4.2240	29.9	(1,1,-1)
21.09	4.2128	14.7	(2,0,0)
21.29	4.1732	23.6	(0,1,1)
21.58	4.1174	15.6	(1,-2,0)
22.47	3.9562	3.7	(2,-1,-1)
22.58	3.9384	8.5	(2,0,-1)
24.04	3.7014	8.3	(2,-2,0)
24.07	3.6972	2.3	(0,2,0)
25.31	3.5189	2.2	(1,-2,1)
25.84	3.4479	14.9	(0,2,-1)
26.49	3.3643	11.7	(2,-1,1)
27.70	3.2201	1.2	(1,1,1)
27.74	3.2158	13.0	(1,-2,-1)
28.45	3.1369	8.6	(2,1,-1)
28.60	3.1207	14.0	(3,-1,0)
28.63	3.1175	8.5	(2,1,0)

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Energy Properties

Formation Energy/atom

0.76609

eV/atom

Energy/atom

-3.98305

eV/atom

Energy above Hull

3.4597

eV/atom

Uncorrected Energy

-3.7902

eV/atom

Volume/atom

11.64

Å³

c/a Ratio

0.6309

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.6393

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.611

Element Family

Metalloid-Nonmetal

Solute Fraction

0.389

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0588

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8028

J/mol·K

Ω Parameter

0.1979

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9666

smaller = more stable mixing

VEC

3.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.597

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7638

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtltj aaabwpci

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-798859

Reference Citation

The crystal structure and related material properties of Li3VP3O11 were obtained from the Materials Project database (MP-ID: mp-798859, 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_Li3VP3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.57552400
_cell_length_b   8.27486627
_cell_length_c   6.04103910
_cell_angle_alpha   95.63733724
_cell_angle_beta   101.50580259
_cell_angle_gamma   114.17831924
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3VP3O11
_chemical_formula_sum   'Li6 V2 P6 O22'
_cell_volume   419.14529720
_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  0.96174900  0.28880200  0.60497900  1.0
  Li  Li1  1  0.11545400  0.07445600  0.38525500  1.0
  Li  Li2  1  0.52342000  0.68657100  0.76790800  1.0
  Li  Li3  1  0.47658000  0.31342900  0.23209200  1.0
  Li  Li4  1  0.88454600  0.92554400  0.61474500  1.0
  Li  Li5  1  0.03825100  0.71119800  0.39502100  1.0
  V  V6  1  0.72429700  0.07964300  0.89457500  1.0
  V  V7  1  0.27570300  0.92035700  0.10542500  1.0
  P  P8  1  0.22994400  0.50737000  0.92392500  1.0
  P  P9  1  0.10728300  0.63269400  0.14438200  1.0
  P  P10  1  0.40293800  0.26596200  0.64301200  1.0
  P  P11  1  0.59706200  0.73403800  0.35698800  1.0
  P  P12  1  0.89271700  0.36730600  0.85561800  1.0
  P  P13  1  0.77005600  0.49263000  0.07607500  1.0
  O  O14  1  0.10222800  0.81166500  0.69930600  1.0
  O  O15  1  0.06383200  0.46955000  0.36826100  1.0
  O  O16  1  0.22790400  0.25935700  0.00148700  1.0
  O  O17  1  0.16197800  0.42238500  0.13792300  1.0
  O  O18  1  0.38710100  0.49109100  0.93447900  1.0
  O  O19  1  0.03523100  0.06929100  0.07140200  1.0
  O  O20  1  0.26836600  0.60242900  0.43787200  1.0
  O  O21  1  0.30737400  0.10193000  0.82381700  1.0
  O  O22  1  0.51643200  0.86021200  0.42460800  1.0
  O  O23  1  0.51213100  0.25182700  0.75169000  1.0
  O  O24  1  0.74470400  0.33215600  0.87727900  1.0
  O  O25  1  0.25529600  0.66784400  0.12272100  1.0
  O  O26  1  0.48786900  0.74817300  0.24831000  1.0
  O  O27  1  0.48356800  0.13978800  0.57539200  1.0
  O  O28  1  0.69262600  0.89807000  0.17618300  1.0
  O  O29  1  0.73163400  0.39757100  0.56212800  1.0
  O  O30  1  0.96476900  0.93070900  0.92859800  1.0
  O  O31  1  0.61289900  0.50890900  0.06552100  1.0
  O  O32  1  0.83802200  0.57761500  0.86207700  1.0
  O  O33  1  0.77209600  0.74064300  0.99851300  1.0
  O  O34  1  0.93616800  0.53045000  0.63173900  1.0
  O  O35  1  0.89777200  0.18833500  0.30069400  1.0

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