LiV2P4(HO8)2

High-Entropy Materials HEA

MP-ID: mp-807825 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiV2P4(HO8)2

MP-ID

mp-807825

Elements

Sites

Density

2.9553

g/cm³

Volume

551.46

Å³

Cell a

7.7643

Cell b

9.2861

Cell c

9.2985

α Angle

116.57

β Angle

101.91

γ Angle

101.92

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
11.19	7.9046	100.0	(0,1,-1)
16.73	5.3003	12.1	(1,-1,1)
16.74	5.2971	49.2	(1,1,-1)
18.76	4.7312	19.4	(1,-1,-1)
21.88	4.0619	4.9	(1,0,-2)
21.91	4.0573	48.4	(1,-2,0)
22.50	3.9523	28.2	(0,2,-2)
22.75	3.9086	19.9	(0,0,2)
22.78	3.9032	22.3	(0,2,0)
24.94	3.5703	2.4	(2,0,0)
25.76	3.4588	7.7	(1,-2,2)
25.77	3.4570	2.1	(1,2,-2)
27.29	3.2679	7.6	(1,1,1)
27.40	3.2545	13.4	(2,-1,1)
27.49	3.2447	8.0	(2,0,-2)
27.50	3.2430	2.0	(2,-2,0)
29.43	3.0351	2.4	(1,1,-3)
29.47	3.0313	2.8	(1,-3,1)
29.56	3.0216	28.4	(1,0,2)
29.59	3.0185	3.6	(1,2,0)
30.09	2.9698	1.3	(0,1,-3)
30.14	2.9651	2.1	(0,3,-1)
33.84	2.6486	2.5	(2,2,-2)
33.92	2.6431	7.7	(2,-3,1)

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Energy Properties

Formation Energy/atom

4.03101

eV/atom

Energy/atom

-1.07684

eV/atom

Energy above Hull

6.4853

eV/atom

Uncorrected Energy

-0.5012

eV/atom

Volume/atom

11.03

Å³

c/a Ratio

1.1976

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0110

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010900

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)

aaabtzaf aaabwdgs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807825

Reference Citation

The crystal structure and related material properties of LiV2P4(HO8)2 were obtained from the Materials Project database (MP-ID: mp-807825, 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   7.76431800
_cell_length_b   9.28607504
_cell_length_c   9.29850575
_cell_angle_alpha   116.56680217
_cell_angle_beta   101.90811839
_cell_angle_gamma   101.92122204
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2P4(HO8)2
_chemical_formula_sum   'Li2 V4 P8 H4 O32'
_cell_volume   551.46181783
_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  0.35728500  0.72226500  0.90787500  1.0
  Li  Li1  1  0.85275300  0.58013000  0.29031000  1.0
  V  V2  1  0.49973500  0.26528600  0.74550800  1.0
  V  V3  1  0.99008100  0.49978000  0.00073400  1.0
  V  V4  1  0.00333500  0.98690200  0.50497500  1.0
  V  V5  1  0.48792100  0.75307100  0.24876400  1.0
  P  P6  1  0.26885900  0.96352200  0.39245400  1.0
  P  P7  1  0.26524200  0.45590800  0.89396700  1.0
  P  P8  1  0.23167000  0.33346200  0.51021700  1.0
  P  P9  1  0.22905000  0.85888000  0.99782300  1.0
  P  P10  1  0.76685400  0.64981900  0.49781700  1.0
  P  P11  1  0.76333200  0.16163700  0.99206700  1.0
  P  P12  1  0.73282800  0.04457900  0.60241300  1.0
  P  P13  1  0.73292600  0.55684900  0.10273900  1.0
  H  H14  1  0.51042400  0.77290700  0.73520700  1.0
  H  H15  1  0.49254700  0.23530700  0.25930400  1.0
  H  H16  1  0.98902100  0.50157700  0.50788800  1.0
  H  H17  1  0.99973000  0.00047600  0.99965000  1.0
  O  O18  1  0.05205200  0.01152100  0.93750900  1.0
  O  O19  1  0.34007600  0.07863100  0.87241600  1.0
  O  O20  1  0.62995200  0.36388800  0.81637600  1.0
  O  O21  1  0.68126300  0.88879600  0.94629700  1.0
  O  O22  1  0.15817400  0.51325000  0.93092300  1.0
  O  O23  1  0.15933800  0.01803700  0.42859800  1.0
  O  O24  1  0.31740500  0.63556900  0.54158100  1.0
  O  O25  1  0.36207900  0.14483700  0.68440900  1.0
  O  O26  1  0.43956600  0.58384000  0.86813000  1.0
  O  O27  1  0.44377300  0.09724600  0.36109900  1.0
  O  O28  1  0.65615900  0.43571900  0.62308300  1.0
  O  O29  1  0.81830800  0.85980200  0.46694300  1.0
  O  O30  1  0.82429100  0.35418200  0.97835200  1.0
  O  O31  1  0.05658700  0.51652000  0.42988100  1.0
  O  O32  1  0.13107700  0.57726400  0.74504200  1.0
  O  O33  1  0.13195500  0.11872900  0.22838500  1.0
  O  O34  1  0.86385200  0.89801000  0.76371600  1.0
  O  O35  1  0.86326600  0.41277100  0.26202900  1.0
  O  O36  1  0.94298800  0.46876400  0.57433300  1.0
  O  O37  1  0.18421200  0.13589100  0.53109900  1.0
  O  O38  1  0.18310800  0.66769400  0.01098800  1.0
  O  O39  1  0.35241800  0.54864200  0.38640800  1.0
  O  O40  1  0.55315200  0.92259600  0.62898300  1.0
  O  O41  1  0.55852900  0.42957600  0.12557800  1.0
  O  O42  1  0.63373900  0.82899700  0.32542400  1.0
  O  O43  1  0.68404000  0.38492200  0.43882900  1.0
  O  O44  1  0.84434200  0.98050900  0.57227300  1.0
  O  O45  1  0.85356500  0.49780300  0.07036300  1.0
  O  O46  1  0.32496000  0.11032100  0.05935100  1.0
  O  O47  1  0.36674900  0.66667500  0.17397000  1.0
  O  O48  1  0.65989400  0.93200400  0.12495100  1.0
  O  O49  1  0.93939400  0.98342500  0.06792700  1.0

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