Li3V2P4(HO8)2

高熵材料 HEA

MP-ID: mp-857092 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3V2P4(HO8)2

MP-ID

mp-857092

Elements

Sites

Density

2.9125

g/cm³

Volume

575.39

Å³

Cell a

7.8755

Cell b

9.4330

Cell c

9.4336

α Angle

117.80

β Angle

100.99

γ Angle

101.17

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
10.95	8.0775	100.0	(0,1,-1)
16.34	5.4253	21.7	(1,-1,1)
16.37	5.4148	73.5	(1,1,-1)
18.84	4.7091	17.5	(1,-1,-1)
21.84	4.0690	57.1	(1,-2,0)
21.85	4.0675	3.8	(1,0,-2)
22.01	4.0388	15.6	(0,2,-2)
22.52	3.9474	19.1	(0,0,2)
22.54	3.9448	21.0	(0,2,0)
24.35	3.6550	5.0	(2,0,0)
25.17	3.5380	7.7	(1,-2,2)
25.21	3.5322	3.0	(1,2,-2)
26.75	3.3324	18.1	(2,-1,1)
26.76	3.3311	7.2	(1,1,1)
26.79	3.3275	1.3	(2,1,-1)
27.34	3.2623	1.2	(2,-2,0)
27.36	3.2592	6.5	(2,0,-2)
28.98	3.0811	30.7	(1,0,2)
29.01	3.0779	2.8	(1,2,0)
29.12	3.0663	1.3	(1,-3,1)
29.14	3.0650	1.4	(1,1,-3)
29.64	3.0136	3.5	(0,1,-3)
29.67	3.0112	2.3	(0,3,-1)
33.02	2.7126	2.9	(2,-2,2)

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Energy Properties

Formation Energy/atom

2.58064

eV/atom

Energy/atom

-2.29026

eV/atom

Energy above Hull

5.1784

eV/atom

Uncorrected Energy

-1.7572

eV/atom

Volume/atom

10.66

Å³

c/a Ratio

1.1978

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.2348

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.593

Element Family

Metalloid-Nonmetal

Solute Fraction

0.407

Interstitial Fraction

0.148

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2227

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1654

J/mol·K

Ω Parameter

0.3735

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.240%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8899

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.965

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7597

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwtxc aaabwwri

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-857092

Reference Citation

The crystal structure and related material properties of Li3V2P4(HO8)2 were obtained from the Materials Project database (MP-ID: mp-857092, 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…

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Raw CIF Data

# generated using pymatgen
data_Li3V2P4(HO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87551400
_cell_length_b   9.43296670
_cell_length_c   9.43360955
_cell_angle_alpha   117.80308525
_cell_angle_beta   100.99184802
_cell_angle_gamma   101.17057647
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3V2P4(HO8)2
_chemical_formula_sum   'Li6 V4 P8 H4 O32'
_cell_volume   575.39401087
_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  0.35324300  0.72480800  0.90619700  1.0
  Li  Li1  1  0.65374800  0.78011900  0.58680400  1.0
  Li  Li2  1  0.85205700  0.07907900  0.79215100  1.0
  Li  Li3  1  0.15555200  0.92661900  0.20837600  1.0
  Li  Li4  1  0.34541300  0.22970800  0.40688800  1.0
  Li  Li5  1  0.84405800  0.56691300  0.29732700  1.0
  V  V6  1  0.48819900  0.25682300  0.74557400  1.0
  V  V7  1  0.99735500  0.49902800  0.00013400  1.0
  V  V8  1  0.00381400  0.98795000  0.50643200  1.0
  V  V9  1  0.50067200  0.75793200  0.24805500  1.0
  P  P10  1  0.26931800  0.95420600  0.39327200  1.0
  P  P11  1  0.26542800  0.46031800  0.89112000  1.0
  P  P12  1  0.22969500  0.34512400  0.50491200  1.0
  P  P13  1  0.23304100  0.84100000  0.00773700  1.0
  P  P14  1  0.76022000  0.66060000  0.49140000  1.0
  P  P15  1  0.76437900  0.17154200  0.98604100  1.0
  P  P16  1  0.73355000  0.04510300  0.60723000  1.0
  P  P17  1  0.73972500  0.54920500  0.10554600  1.0
  H  H18  1  0.49716600  0.75882100  0.74719200  1.0
  H  H19  1  0.51690700  0.27157600  0.23514500  1.0
  H  H20  1  0.98235200  0.49895300  0.50984600  1.0
  H  H21  1  0.99307200  0.00957400  0.00099700  1.0
  O  O22  1  0.05468600  0.00001500  0.93840200  1.0
  O  O23  1  0.35472600  0.06076900  0.88699300  1.0
  O  O24  1  0.64502400  0.36558800  0.81010300  1.0
  O  O25  1  0.68751400  0.88100100  0.93972700  1.0
  O  O26  1  0.15374700  0.53797000  0.91823700  1.0
  O  O27  1  0.16443000  0.03205100  0.41755800  1.0
  O  O28  1  0.31870300  0.62247100  0.54947500  1.0
  O  O29  1  0.34989300  0.14388900  0.68503600  1.0
  O  O30  1  0.43689700  0.59480000  0.86245900  1.0
  O  O31  1  0.44764700  0.07332100  0.37028300  1.0
  O  O32  1  0.65239900  0.42279300  0.62325600  1.0
  O  O33  1  0.80800300  0.83114300  0.48714500  1.0
  O  O34  1  0.82132000  0.35467400  0.97368500  1.0
  O  O35  1  0.05089100  0.51109100  0.43226300  1.0
  O  O36  1  0.14057100  0.58948000  0.74002600  1.0
  O  O37  1  0.14510800  0.09257500  0.23528900  1.0
  O  O38  1  0.85132900  0.90935200  0.76476600  1.0
  O  O39  1  0.85161500  0.41134500  0.26257400  1.0
  O  O40  1  0.93714500  0.47248800  0.57443700  1.0
  O  O41  1  0.19083400  0.16748800  0.51273400  1.0
  O  O42  1  0.19095900  0.66719000  0.01165500  1.0
  O  O43  1  0.33968200  0.57501300  0.38203800  1.0
  O  O44  1  0.55202800  0.92836200  0.62922300  1.0
  O  O45  1  0.55658800  0.43679300  0.12409300  1.0
  O  O46  1  0.64410300  0.85117100  0.31865500  1.0
  O  O47  1  0.68789800  0.37604400  0.44357800  1.0
  O  O48  1  0.83852300  0.95479100  0.58950800  1.0
  O  O49  1  0.85785000  0.46894400  0.08561500  1.0
  O  O50  1  0.30942300  0.13007400  0.05489100  1.0
  O  O51  1  0.35367000  0.64454900  0.18368300  1.0
  O  O52  1  0.66516100  0.93458700  0.11590900  1.0
  O  O53  1  0.94653200  0.99781800  0.06134000  1.0

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