LiV2P4(HO8)2

High-Entropy Materials HEA

MP-ID: mp-807730 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiV2P4(HO8)2

MP-ID

mp-807730

Elements

Sites

Density

2.9523

g/cm³

Volume

552.03

Å³

Cell a

7.7786

Cell b

9.2823

Cell c

9.2883

α Angle

116.37

β Angle

102.10

γ Angle

101.93

Space Group

Point Group

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
11.21	7.8900	100.0	(0,1,-1)
16.72	5.3009	47.3	(1,1,-1)
16.75	5.2922	11.8	(1,-1,1)
18.71	4.7434	19.2	(1,-1,-1)
21.85	4.0673	4.5	(1,0,-2)
21.87	4.0633	46.4	(1,-2,0)
22.54	3.9450	27.4	(0,2,-2)
22.76	3.9072	19.6	(0,0,2)
22.76	3.9071	22.2	(0,2,0)
24.92	3.5731	2.1	(2,0,0)
25.78	3.4561	2.2	(1,2,-2)
25.81	3.4513	6.3	(1,-2,2)
27.28	3.2685	7.4	(1,1,1)
27.42	3.2528	13.5	(2,-1,1)
27.43	3.2520	8.2	(2,0,-2)
27.46	3.2480	1.7	(2,-2,0)
29.43	3.0348	2.4	(1,1,-3)
29.47	3.0315	2.5	(1,-3,1)
29.57	3.0205	3.3	(1,2,0)
29.59	3.0189	27.2	(1,0,2)
30.13	2.9657	1.1	(0,1,-3)
30.13	2.9657	1.7	(0,3,-1)
33.82	2.6505	2.1	(2,2,-2)
33.91	2.6435	7.1	(2,-3,1)

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Energy Properties

Formation Energy/atom

4.05724

eV/atom

Energy/atom

-1.05061

eV/atom

Energy above Hull

6.5115

eV/atom

Uncorrected Energy

-0.4749

eV/atom

Volume/atom

11.04

Å³

c/a Ratio

1.1941

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9531

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.640

Element Family

Metalloid-Nonmetal

Solute Fraction

0.360

Interstitial Fraction

0.160

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1117

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2427

J/mol·K

Ω Parameter

0.7110

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.436%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7635

smaller = more stable mixing

VEC

3.880

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.637

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6907

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtywo aaabwdgq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807730

Reference Citation

The crystal structure and related material properties of LiV2P4(HO8)2 were obtained from the Materials Project database (MP-ID: mp-807730, 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_LiV2P4(HO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77858700
_cell_length_b   9.28229784
_cell_length_c   9.28830718
_cell_angle_alpha   116.36518642
_cell_angle_beta   102.10492337
_cell_angle_gamma   101.93347524
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2P4(HO8)2
_chemical_formula_sum   'Li2 V4 P8 H4 O32'
_cell_volume   552.02653306
_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  0.64385000  0.17102900  0.45924600  1.0
  Li  Li1  1  0.85606700  0.46975600  0.65832100  1.0
  V  V2  1  0.49577400  0.77062100  0.24026300  1.0
  V  V3  1  0.01251500  0.00671100  0.49998500  1.0
  V  V4  1  0.99806500  0.49972100  0.99765300  1.0
  V  V5  1  0.49551600  0.24276800  0.75351600  1.0
  P  P6  1  0.73200400  0.10020000  0.25309800  1.0
  P  P7  1  0.73503900  0.59810700  0.75201700  1.0
  P  P8  1  0.76744400  0.20443400  0.64426100  1.0
  P  P9  1  0.76540700  0.70666500  0.14640900  1.0
  P  P10  1  0.23193400  0.79485000  0.35449000  1.0
  P  P11  1  0.23394200  0.30247200  0.85077500  1.0
  P  P12  1  0.26841200  0.89864600  0.75008000  1.0
  P  P13  1  0.26410400  0.41726000  0.23833600  1.0
  H  H14  1  0.48720500  0.74894600  0.75939700  1.0
  H  H15  1  0.50773100  0.25215200  0.24230900  1.0
  H  H16  1  0.01263700  0.52296200  0.48424800  1.0
  H  H17  1  0.98401000  0.97511400  0.01727400  1.0
  O  O18  1  0.94794300  0.82457700  0.12393200  1.0
  O  O19  1  0.65544000  0.77563000  0.17660300  1.0
  O  O20  1  0.36675700  0.15248000  0.01403900  1.0
  O  O21  1  0.32340500  0.61522900  0.21968000  1.0
  O  O22  1  0.84812000  0.81938200  0.62594400  1.0
  O  O23  1  0.83982000  0.31581000  0.12600600  1.0
  O  O24  1  0.67003600  0.90166500  0.27182800  1.0
  O  O25  1  0.63528800  0.34325500  0.48598600  1.0
  O  O26  1  0.56584200  0.78156300  0.67704700  1.0
  O  O27  1  0.55315300  0.27301500  0.17959700  1.0
  O  O28  1  0.34085200  0.74474400  0.31490700  1.0
  O  O29  1  0.17167200  0.13380200  0.19429400  1.0
  O  O30  1  0.18999200  0.63535000  0.69729900  1.0
  O  O31  1  0.93627100  0.34475700  0.61349100  1.0
  O  O32  1  0.86969200  0.40900700  0.92800700  1.0
  O  O33  1  0.86227900  0.89858000  0.43057400  1.0
  O  O34  1  0.13692300  0.09290800  0.57517000  1.0
  O  O35  1  0.12767900  0.59814900  0.06790400  1.0
  O  O36  1  0.05352300  0.66914300  0.37854700  1.0
  O  O37  1  0.82686200  0.86502400  0.80314700  1.0
  O  O38  1  0.81218100  0.36882700  0.31076900  1.0
  O  O39  1  0.65676900  0.25807700  0.68092300  1.0
  O  O40  1  0.44720200  0.72134100  0.82541900  1.0
  O  O41  1  0.44099200  0.24156800  0.31438500  1.0
  O  O42  1  0.36502700  0.65591500  0.50976400  1.0
  O  O43  1  0.31878700  0.09722400  0.72825700  1.0
  O  O44  1  0.15798100  0.67631900  0.87782600  1.0
  O  O45  1  0.15116000  0.20458200  0.36375400  1.0
  O  O46  1  0.69136400  0.40221000  0.77085200  1.0
  O  O47  1  0.63585700  0.84225000  0.99154700  1.0
  O  O48  1  0.35202400  0.23798200  0.82312900  1.0
  O  O49  1  0.05745200  0.18026700  0.87667600  1.0

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