LiVP2HO8

High-Entropy Materials HEA

MP-ID: mp-808857 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiVP2HO8

MP-ID

mp-808857

Elements

Sites

Density

2.9578

g/cm³

Volume

558.80

Å³

Cell a

9.7158

Cell b

7.9838

Cell c

7.4745

α Angle

90.04

β Angle

105.46

γ Angle

90.04

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
13.36	6.6273	57.1	(1,0,-1)
17.42	5.0913	30.7	(1,0,1)
18.95	4.6821	9.3	(2,0,0)
23.99	3.7095	36.8	(1,0,-2)
24.25	3.6709	100.0	(1,2,0)
24.72	3.6019	11.7	(0,0,2)
25.50	3.4931	4.5	(0,2,-1)
25.52	3.4902	4.4	(0,2,1)
26.06	3.4198	11.1	(1,2,-1)
26.06	3.4191	17.6	(1,-2,-1)
26.91	3.3136	48.1	(2,0,-2)
28.39	3.1433	14.1	(1,-2,1)
28.43	3.1395	9.0	(1,2,1)
28.83	3.0965	21.4	(1,0,2)
29.88	2.9908	37.4	(2,-2,-1)
29.88	2.9899	5.4	(2,2,-1)
32.97	2.7165	9.3	(1,-2,-2)
33.49	2.6755	11.9	(0,2,-2)
33.53	2.6729	11.8	(0,2,2)
33.93	2.6418	25.5	(2,-2,1)
33.97	2.6387	3.9	(2,2,1)
35.20	2.5494	3.2	(2,-2,-2)
35.26	2.5456	22.1	(2,0,2)
36.02	2.4933	4.6	(3,-2,-1)

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Energy Properties

Formation Energy/atom

-1.31801

eV/atom

Energy/atom

-6.30283

eV/atom

Energy above Hull

1.2108

eV/atom

Uncorrected Energy

-5.7493

eV/atom

Volume/atom

10.75

Å³

c/a Ratio

0.7693

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1787

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7993

J/mol·K

Ω Parameter

0.4697

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.196%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8346

smaller = more stable mixing

VEC

3.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.976

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7323

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuanx aaabwcyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-808857

Reference Citation

The crystal structure and related material properties of LiVP2HO8 were obtained from the Materials Project database (MP-ID: mp-808857, 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_LiVP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71584400
_cell_length_b   7.98374701
_cell_length_c   7.47448577
_cell_angle_alpha   90.04382831
_cell_angle_beta   105.46432218
_cell_angle_gamma   90.04069106
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVP2HO8
_chemical_formula_sum   'Li4 V4 P8 H4 O32'
_cell_volume   558.79655548
_cell_formula_units_Z   4
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  0.85634900  0.20253200  0.86904300  1.0
  Li  Li1  1  0.35443900  0.45395200  0.63091600  1.0
  Li  Li2  1  0.14277900  0.79129700  0.13023300  1.0
  Li  Li3  1  0.35218300  0.95323600  0.63140500  1.0
  V  V4  1  0.99972400  0.24632400  0.49047000  1.0
  V  V5  1  0.49999600  0.49853300  0.00595300  1.0
  V  V6  1  0.98983600  0.74624000  0.50319800  1.0
  V  V7  1  0.50062500  0.99914000  0.00588200  1.0
  P  P8  1  0.26657400  0.06541400  0.35012100  1.0
  P  P9  1  0.23283100  0.18586000  0.84843400  1.0
  P  P10  1  0.76379400  0.31703500  0.15521600  1.0
  P  P11  1  0.73586600  0.43376600  0.65733600  1.0
  P  P12  1  0.26749300  0.56754000  0.34743400  1.0
  P  P13  1  0.23075900  0.68267100  0.84800400  1.0
  P  P14  1  0.76191400  0.81292000  0.15430100  1.0
  P  P15  1  0.73567200  0.93597600  0.65221500  1.0
  H  H16  1  0.50825800  0.25973700  0.50378700  1.0
  H  H17  1  0.99167600  0.48753800  0.00679800  1.0
  H  H18  1  0.49929100  0.75001900  0.50229400  1.0
  H  H19  1  0.99002200  0.98621800  0.00579200  1.0
  O  O20  1  0.85420200  0.06990800  0.55524100  1.0
  O  O21  1  0.31257100  0.01147300  0.17658300  1.0
  O  O22  1  0.35577000  0.07963200  0.82916500  1.0
  O  O23  1  0.44020300  0.12935900  0.45351600  1.0
  O  O24  1  0.65395100  0.18137800  0.05299500  1.0
  O  O25  1  0.81808100  0.27229900  0.32665200  1.0
  O  O26  1  0.05137900  0.11779500  0.93798100  1.0
  O  O27  1  0.13712900  0.16457600  0.32776300  1.0
  O  O28  1  0.85579600  0.32734600  0.67292100  1.0
  O  O29  1  0.93783500  0.37563600  0.04478200  1.0
  O  O30  1  0.19082800  0.24425600  0.67609200  1.0
  O  O31  1  0.35156100  0.31794100  0.94814700  1.0
  O  O32  1  0.55529300  0.37117900  0.55687500  1.0
  O  O33  1  0.63760300  0.41744900  0.17252100  1.0
  O  O34  1  0.68229400  0.48264900  0.82750000  1.0
  O  O35  1  0.85400700  0.56615000  0.55823100  1.0
  O  O36  1  0.15649200  0.43252500  0.44852600  1.0
  O  O37  1  0.31883300  0.52242600  0.17439200  1.0
  O  O38  1  0.35517300  0.57899000  0.82584400  1.0
  O  O39  1  0.43908900  0.63094000  0.45674800  1.0
  O  O40  1  0.65109400  0.67980900  0.05486000  1.0
  O  O41  1  0.81570700  0.76792600  0.32708400  1.0
  O  O42  1  0.06021800  0.62296900  0.95568100  1.0
  O  O43  1  0.13985000  0.66931200  0.32768300  1.0
  O  O44  1  0.85861000  0.83240300  0.66925700  1.0
  O  O45  1  0.94687700  0.87909600  0.05987800  1.0
  O  O46  1  0.18690200  0.74076400  0.67778000  1.0
  O  O47  1  0.35014700  0.81749300  0.94923000  1.0
  O  O48  1  0.55309700  0.87136200  0.55954100  1.0
  O  O49  1  0.63983800  0.91728400  0.16795200  1.0
  O  O50  1  0.68840200  0.99242800  0.82362200  1.0
  O  O51  1  0.15494500  0.92939300  0.45010300  1.0

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