Li6MnV3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775157 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Li6MnV3(PO4)6

MP-ID

mp-775157

Elements

Sites

Density

3.2914

g/cm³

Volume

826.62

Å³

Cell a

10.2645

Cell b

10.2645

Cell c

10.2645

α Angle

109.66

β Angle

109.66

γ Angle

109.66

Space Group

R-3c

Point Group

-3m

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
18.31	4.8444	25.3	(2,-1,-1)
18.36	4.8329	61.9	(2,0,-1)
18.49	4.7989	28.0	(1,1,0)
21.18	4.1953	48.8	(2,0,-2)
21.33	4.1657	46.9	(2,0,0)
28.14	3.1714	16.3	(3,-1,-2)
28.17	3.1682	15.8	(3,0,-2)
28.25	3.1585	11.9	(3,0,-1)
28.40	3.1427	4.9	(2,1,0)
28.40	3.1427	9.8	(2,0,1)
30.23	2.9560	100.0	(2,2,-2)
33.81	2.6515	28.3	(3,1,-3)
34.00	2.6365	28.1	(3,1,-1)
35.51	2.5283	37.4	(4,-1,-2)
35.58	2.5234	21.0	(4,-1,-1)
35.86	2.5040	17.3	(2,1,1)
37.12	2.4222	20.7	(4,-2,-2)
37.21	2.4164	25.7	(4,0,-2)
37.21	2.4164	12.8	(2,0,-4)
37.48	2.3995	18.1	(2,2,0)
38.69	2.3272	8.1	(4,-1,-3)
38.71	2.3259	9.1	(4,0,-3)
38.89	2.3158	5.6	(3,2,-2)
38.89	2.3158	2.8	(1,0,-4)

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Energy Properties

Formation Energy/atom

-2.63303

eV/atom

Energy/atom

-7.61080

eV/atom

Energy above Hull

0.0687

eV/atom

Uncorrected Energy

-7.0294

eV/atom

Volume/atom

10.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9987

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024190

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

1.1621

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6619

J/mol·K

Ω Parameter

0.2896

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.564%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9645

smaller = more stable mixing

VEC

3.850

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.684

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7221

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabujnn aaaedwui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775157

Reference Citation

The crystal structure and related material properties of Li6MnV3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775157, 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_Li6MnV3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.26447484
_cell_length_b   10.26447484
_cell_length_c   10.26447439
_cell_angle_alpha   109.66044388
_cell_angle_beta   109.66044388
_cell_angle_gamma   109.66044354
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6MnV3(PO4)6
_chemical_formula_sum   'Li12 Mn2 V6 P12 O48'
_cell_volume   826.62395210
_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  0.37321700  0.12678300  0.25000000  1.0
  Li  Li1  1  0.62390400  0.25000000  0.87609600  1.0
  Li  Li2  1  0.25000000  0.87609600  0.62390400  1.0
  Li  Li3  1  0.12678300  0.25000000  0.37321700  1.0
  Li  Li4  1  0.75000000  0.62678300  0.87321700  1.0
  Li  Li5  1  0.87609600  0.62390400  0.25000000  1.0
  Li  Li6  1  0.12390400  0.37609600  0.75000000  1.0
  Li  Li7  1  0.25000000  0.37321700  0.12678300  1.0
  Li  Li8  1  0.87321700  0.75000000  0.62678300  1.0
  Li  Li9  1  0.75000000  0.12390400  0.37609600  1.0
  Li  Li10  1  0.37609600  0.75000000  0.12390400  1.0
  Li  Li11  1  0.62678300  0.87321700  0.75000000  1.0
  Mn  Mn12  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn13  1  0.50000000  0.50000000  0.50000000  1.0
  V  V14  1  0.50000000  0.00000000  0.50000000  1.0
  V  V15  1  0.50000000  0.00000000  0.00000000  1.0
  V  V16  1  0.00000000  0.50000000  0.00000000  1.0
  V  V17  1  0.00000000  0.50000000  0.50000000  1.0
  V  V18  1  0.00000000  0.00000000  0.50000000  1.0
  V  V19  1  0.50000000  0.50000000  0.00000000  1.0
  P  P20  1  0.75191100  0.37602700  0.62545600  1.0
  P  P21  1  0.12397300  0.74808900  0.87454400  1.0
  P  P22  1  0.37454400  0.24808900  0.62397300  1.0
  P  P23  1  0.12545600  0.87602700  0.25191100  1.0
  P  P24  1  0.62397300  0.37454400  0.24808900  1.0
  P  P25  1  0.25191100  0.12545600  0.87602700  1.0
  P  P26  1  0.74808900  0.87454400  0.12397300  1.0
  P  P27  1  0.87454400  0.12397300  0.74808900  1.0
  P  P28  1  0.37602700  0.62545600  0.75191100  1.0
  P  P29  1  0.62545600  0.75191100  0.37602700  1.0
  P  P30  1  0.87602700  0.25191100  0.12545600  1.0
  P  P31  1  0.24808900  0.62397300  0.37454400  1.0
  O  O32  1  0.59112100  0.20031500  0.20461600  1.0
  O  O33  1  0.79538400  0.40887900  0.79968500  1.0
  O  O34  1  0.88233100  0.39014700  0.09051800  1.0
  O  O35  1  0.61150500  0.20134200  0.49441900  1.0
  O  O36  1  0.29865800  0.88849500  0.00558100  1.0
  O  O37  1  0.29968500  0.90887900  0.29538400  1.0
  O  O38  1  0.40948200  0.10985300  0.61766900  1.0
  O  O39  1  0.37968000  0.28723100  0.49250400  1.0
  O  O40  1  0.50558100  0.38849500  0.79865800  1.0
  O  O41  1  0.61766900  0.40948200  0.10985300  1.0
  O  O42  1  0.99250400  0.78723100  0.87968000  1.0
  O  O43  1  0.10985300  0.61766900  0.40948200  1.0
  O  O44  1  0.39014700  0.09051800  0.88233100  1.0
  O  O45  1  0.99441900  0.70134200  0.11150500  1.0
  O  O46  1  0.12032000  0.00749600  0.21276900  1.0
  O  O47  1  0.09051800  0.88233100  0.39014700  1.0
  O  O48  1  0.71276900  0.50749600  0.62032000  1.0
  O  O49  1  0.09112100  0.70461600  0.70031500  1.0
  O  O50  1  0.20031500  0.20461600  0.59112100  1.0
  O  O51  1  0.49250400  0.37968000  0.28723100  1.0
  O  O52  1  0.29538400  0.29968500  0.90887900  1.0
  O  O53  1  0.11150500  0.99441900  0.70134200  1.0
  O  O54  1  0.78723100  0.87968000  0.99250400  1.0
  O  O55  1  0.79865800  0.50558100  0.38849500  1.0
  O  O56  1  0.20134200  0.49441900  0.61150500  1.0
  O  O57  1  0.21276900  0.12032000  0.00749600  1.0
  O  O58  1  0.88849500  0.00558100  0.29865800  1.0
  O  O59  1  0.70461600  0.70031500  0.09112100  1.0
  O  O60  1  0.50749600  0.62032000  0.71276900  1.0
  O  O61  1  0.79968500  0.79538400  0.40887900  1.0
  O  O62  1  0.90887900  0.29538400  0.29968500  1.0
  O  O63  1  0.28723100  0.49250400  0.37968000  1.0
  O  O64  1  0.90948200  0.11766900  0.60985300  1.0
  O  O65  1  0.87968000  0.99250400  0.78723100  1.0
  O  O66  1  0.00558100  0.29865800  0.88849500  1.0
  O  O67  1  0.60985300  0.90948200  0.11766900  1.0
  O  O68  1  0.89014700  0.38233100  0.59051800  1.0
  O  O69  1  0.00749600  0.21276900  0.12032000  1.0
  O  O70  1  0.38233100  0.59051800  0.89014700  1.0
  O  O71  1  0.49441900  0.61150500  0.20134200  1.0
  O  O72  1  0.62032000  0.71276900  0.50749600  1.0
  O  O73  1  0.59051800  0.89014700  0.38233100  1.0
  O  O74  1  0.70031500  0.09112100  0.70461600  1.0
  O  O75  1  0.70134200  0.11150500  0.99441900  1.0
  O  O76  1  0.38849500  0.79865800  0.50558100  1.0
  O  O77  1  0.11766900  0.60985300  0.90948200  1.0
  O  O78  1  0.20461600  0.59112100  0.20031500  1.0
  O  O79  1  0.40887900  0.79968500  0.79538400  1.0

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