Li3MnV(PO4)3

High-Entropy Materials HEA

MP-ID: mp-777816 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Li3MnV(PO4)3

MP-ID

mp-777816

Elements

Sites

Density

2.8962

g/cm³

Volume

472.01

Å³

Cell a

9.0186

Cell b

9.0186

Cell c

9.0185

α Angle

56.11

β Angle

56.11

γ Angle

56.11

Space Group

Point Group

Crystal System

Trigonal

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
11.69	7.5725	3.7	(1,1,1)
12.66	6.9907	1.3	(1,0,0)
14.36	6.1691	22.6	(1,1,0)
14.36	6.1691	45.1	(1,0,1)
19.76	4.4934	65.3	(2,1,1)
20.94	4.2419	11.3	(1,0,-1)
23.50	3.7862	6.0	(2,2,2)
24.05	3.7008	100.0	(2,1,0)
28.95	3.0846	45.9	(2,2,0)
31.68	2.8247	70.7	(3,2,1)
32.48	2.7565	17.2	(2,0,-1)
36.00	2.4947	12.1	(3,1,0)
36.70	2.4491	19.4	(2,-1,-1)
36.96	2.4322	3.3	(3,3,1)
37.97	2.3695	1.2	(3,2,0)
38.64	2.3302	5.5	(2,2,-1)
38.64	2.3302	11.0	(3,0,0)
40.14	2.2467	1.7	(4,2,2)
41.64	2.1692	9.7	(4,3,2)
42.86	2.1100	6.1	(4,2,1)
44.04	2.0564	1.8	(3,3,0)
44.04	2.0564	4.4	(4,1,1)
45.21	2.0057	3.5	(3,0,-1)
45.21	2.0057	1.7	(3,-1,0)

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Energy Properties

Formation Energy/atom

-2.62422

eV/atom

Energy/atom

-7.60396

eV/atom

Energy above Hull

0.0455

eV/atom

Uncorrected Energy

-7.0234

eV/atom

Volume/atom

11.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.8563

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.020880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1752

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7707

J/mol·K

Ω Parameter

0.2658

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.419%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9668

smaller = more stable mixing

VEC

3.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7302

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabumpi aaadznyg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777816

Reference Citation

The crystal structure and related material properties of Li3MnV(PO4)3 were obtained from the Materials Project database (MP-ID: mp-777816, 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_Li3MnV(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01854508
_cell_length_b   9.01854508
_cell_length_c   9.01854489
_cell_angle_alpha   56.11453572
_cell_angle_beta   56.11453572
_cell_angle_gamma   56.11453053
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3MnV(PO4)3
_chemical_formula_sum   'Li6 Mn2 V2 P6 O24'
_cell_volume   472.00987116
_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  0.26607600  0.92102100  0.66368400  1.0
  Li  Li1  1  0.92102100  0.66368400  0.26607600  1.0
  Li  Li2  1  0.66368400  0.26607600  0.92102100  1.0
  Li  Li3  1  0.33554000  0.73695900  0.07748300  1.0
  Li  Li4  1  0.07748300  0.33554000  0.73695900  1.0
  Li  Li5  1  0.73695900  0.07748300  0.33554000  1.0
  Mn  Mn6  1  0.65240000  0.65240000  0.65240000  1.0
  Mn  Mn7  1  0.14584900  0.14584900  0.14584900  1.0
  V  V8  1  0.85349400  0.85349400  0.85349400  1.0
  V  V9  1  0.34893500  0.34893500  0.34893500  1.0
  P  P10  1  0.95909200  0.25049000  0.53995700  1.0
  P  P11  1  0.53995700  0.95909200  0.25049000  1.0
  P  P12  1  0.25049000  0.53995700  0.95909200  1.0
  P  P13  1  0.74917800  0.45917800  0.04147700  1.0
  P  P14  1  0.45917800  0.04147700  0.74917800  1.0
  P  P15  1  0.04147700  0.74917800  0.45917800  1.0
  O  O16  1  0.15641000  0.20881900  0.53758700  1.0
  O  O17  1  0.83430800  0.46324000  0.50791400  1.0
  O  O18  1  0.50791400  0.83430800  0.46324000  1.0
  O  O19  1  0.53758700  0.15641000  0.20881900  1.0
  O  O20  1  0.20881900  0.53758700  0.15641000  1.0
  O  O21  1  0.99073300  0.19807900  0.38948800  1.0
  O  O22  1  0.74551800  0.86716200  0.11925600  1.0
  O  O23  1  0.38948800  0.99073300  0.19807900  1.0
  O  O24  1  0.46324000  0.50791400  0.83430800  1.0
  O  O25  1  0.11925600  0.74551800  0.86716200  1.0
  O  O26  1  0.19807900  0.38948800  0.99073300  1.0
  O  O27  1  0.86716200  0.11925600  0.74551800  1.0
  O  O28  1  0.14011200  0.87047600  0.25620700  1.0
  O  O29  1  0.80211300  0.61579400  0.00266100  1.0
  O  O30  1  0.87047600  0.25620700  0.14011200  1.0
  O  O31  1  0.53355400  0.49554900  0.16626100  1.0
  O  O32  1  0.61579400  0.00266100  0.80211300  1.0
  O  O33  1  0.25620700  0.14011200  0.87047600  1.0
  O  O34  1  0.00266100  0.80211300  0.61579400  1.0
  O  O35  1  0.79279200  0.45708400  0.84806100  1.0
  O  O36  1  0.45708400  0.84806100  0.79279200  1.0
  O  O37  1  0.49554900  0.16626100  0.53355400  1.0
  O  O38  1  0.16626100  0.53355400  0.49554900  1.0
  O  O39  1  0.84806100  0.79279200  0.45708400  1.0

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