Li3MnV(PO4)3

High-Entropy Materials HEA

MP-ID: mp-829755 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li3MnV(PO4)3

MP-ID

mp-829755

Elements

Sites

Density

3.2881

g/cm³

Volume

831.50

Å³

Cell a

10.2340

Cell b

10.2340

Cell c

10.2066

α Angle

71.20

β Angle

71.20

γ Angle

109.94

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
18.15	4.8889	35.3	(1,0,-1)
18.25	4.8606	13.7	(1,1,0)
18.32	4.8439	23.8	(2,-1,0)
18.37	4.8301	23.5	(1,0,2)
18.39	4.8246	28.9	(2,-1,1)
18.45	4.8096	25.1	(2,0,1)
18.55	4.7840	14.7	(1,1,2)
21.04	4.2229	24.9	(0,0,2)
21.13	4.2046	51.0	(2,0,0)
21.20	4.1902	23.6	(2,-2,0)
21.39	4.1547	46.4	(2,0,2)
27.87	3.2013	7.1	(1,0,-2)
27.92	3.1954	6.5	(2,0,-1)
28.05	3.1815	6.8	(2,1,0)
28.12	3.1737	7.0	(1,0,3)
28.12	3.1737	9.0	(3,-1,0)
28.16	3.1690	6.2	(3,-2,0)
28.21	3.1636	7.7	(3,-2,1)
28.26	3.1582	8.0	(3,0,1)
28.31	3.1521	5.6	(3,-1,2)
28.32	3.1517	6.3	(2,0,3)
28.40	3.1422	5.4	(3,0,2)
28.49	3.1331	7.6	(2,1,3)
30.04	2.9744	100.0	(2,-2,2)

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Energy Properties

Formation Energy/atom

-2.58287

eV/atom

Energy/atom

-7.56260

eV/atom

Energy above Hull

0.0868

eV/atom

Uncorrected Energy

-6.9820

eV/atom

Volume/atom

10.39

Å³

c/a Ratio

0.9973

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028860

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)

aaabvldk aaaedwof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-829755

Reference Citation

The crystal structure and related material properties of Li3MnV(PO4)3 were obtained from the Materials Project database (MP-ID: mp-829755, 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_Li3MnV(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.23395362
_cell_length_b   10.23395362
_cell_length_c   10.20655810
_cell_angle_alpha   71.19905604
_cell_angle_beta   71.19905604
_cell_angle_gamma   109.94483048
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3MnV(PO4)3
_chemical_formula_sum   'Li12 Mn4 V4 P12 O48'
_cell_volume   831.49917729
_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  0.62110400  0.37889600  0.75000000  1.0
  Li  Li1  1  0.24692900  0.87769400  0.37791400  1.0
  Li  Li2  1  0.12230600  0.75307100  0.12208600  1.0
  Li  Li3  1  0.25320200  0.37493600  0.87088100  1.0
  Li  Li4  1  0.37493600  0.25320200  0.37088100  1.0
  Li  Li5  1  0.12398800  0.87601200  0.75000000  1.0
  Li  Li6  1  0.87601200  0.12398800  0.25000000  1.0
  Li  Li7  1  0.62506400  0.74679800  0.62911900  1.0
  Li  Li8  1  0.74679800  0.62506400  0.12911900  1.0
  Li  Li9  1  0.87769400  0.24692900  0.87791400  1.0
  Li  Li10  1  0.75307100  0.12230600  0.62208600  1.0
  Li  Li11  1  0.37889600  0.62110400  0.25000000  1.0
  Mn  Mn12  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn13  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn14  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn15  1  0.50000000  0.50000000  0.00000000  1.0
  V  V16  1  0.50000000  0.00000000  0.00000000  1.0
  V  V17  1  0.00000000  0.50000000  0.50000000  1.0
  V  V18  1  0.50000000  0.00000000  0.50000000  1.0
  V  V19  1  0.00000000  0.50000000  0.00000000  1.0
  P  P20  1  0.62558000  0.24805500  0.12856300  1.0
  P  P21  1  0.75194500  0.37442000  0.37143700  1.0
  P  P22  1  0.25524300  0.12772200  0.12221000  1.0
  P  P23  1  0.37390900  0.12175400  0.75292400  1.0
  P  P24  1  0.87824600  0.62609100  0.74707600  1.0
  P  P25  1  0.87227800  0.74475700  0.37779000  1.0
  P  P26  1  0.12772200  0.25524300  0.62221000  1.0
  P  P27  1  0.62609100  0.87824600  0.24707600  1.0
  P  P28  1  0.12175400  0.37390900  0.25292400  1.0
  P  P29  1  0.74475700  0.87227800  0.87779000  1.0
  P  P30  1  0.24805500  0.62558000  0.62856300  1.0
  P  P31  1  0.37442000  0.75194500  0.87143700  1.0
  O  O32  1  0.88769200  0.49329400  0.70074000  1.0
  O  O33  1  0.49697700  0.10866900  0.29698900  1.0
  O  O34  1  0.28994800  0.79949500  0.58985700  1.0
  O  O35  1  0.61333700  0.20059500  0.99732900  1.0
  O  O36  1  0.79940500  0.38666300  0.50267100  1.0
  O  O37  1  0.50670600  0.11230800  0.79926000  1.0
  O  O38  1  0.29958600  0.99554500  0.10915400  1.0
  O  O39  1  0.39248600  0.29838300  0.98993200  1.0
  O  O40  1  0.21980600  0.09331600  0.29172400  1.0
  O  O41  1  0.01016000  0.79573000  0.61300200  1.0
  O  O42  1  0.61310100  0.40545400  0.38104900  1.0
  O  O43  1  0.20050500  0.71005200  0.91014300  1.0
  O  O44  1  0.00445500  0.70041400  0.39084600  1.0
  O  O45  1  0.38665100  0.09044700  0.61049700  1.0
  O  O46  1  0.41019800  0.29269800  0.71410500  1.0
  O  O47  1  0.20427000  0.98984000  0.88699800  1.0
  O  O48  1  0.59454600  0.38689900  0.11895100  1.0
  O  O49  1  0.89133100  0.50302300  0.20301100  1.0
  O  O50  1  0.11341300  0.11556800  0.09192900  1.0
  O  O51  1  0.70730200  0.58980200  0.78589500  1.0
  O  O52  1  0.88443200  0.88658700  0.40807100  1.0
  O  O53  1  0.90668400  0.78019300  0.20827600  1.0
  O  O54  1  0.29838300  0.39248600  0.48993200  1.0
  O  O55  1  0.90955300  0.61334900  0.88950300  1.0
  O  O56  1  0.09044700  0.38665100  0.11049700  1.0
  O  O57  1  0.70161700  0.60751400  0.51006800  1.0
  O  O58  1  0.09331600  0.21980700  0.79172400  1.0
  O  O59  1  0.11556800  0.11341300  0.59192900  1.0
  O  O60  1  0.29269800  0.41019800  0.21410500  1.0
  O  O61  1  0.88658700  0.88443200  0.90807100  1.0
  O  O62  1  0.10866900  0.49697700  0.79698900  1.0
  O  O63  1  0.40545400  0.61310100  0.88104900  1.0
  O  O64  1  0.79573000  0.01016000  0.11300200  1.0
  O  O65  1  0.58980200  0.70730200  0.28589500  1.0
  O  O66  1  0.61334900  0.90955300  0.38950300  1.0
  O  O67  1  0.99554500  0.29958600  0.60915400  1.0
  O  O68  1  0.79949500  0.28994800  0.08985700  1.0
  O  O69  1  0.38689900  0.59454600  0.61895100  1.0
  O  O70  1  0.98984000  0.20427000  0.38699800  1.0
  O  O71  1  0.78019300  0.90668400  0.70827600  1.0
  O  O72  1  0.60751400  0.70161700  0.01006800  1.0
  O  O73  1  0.70041400  0.00445500  0.89084600  1.0
  O  O74  1  0.49329400  0.88769200  0.20074000  1.0
  O  O75  1  0.20059500  0.61333700  0.49732900  1.0
  O  O76  1  0.38666300  0.79940500  0.00267100  1.0
  O  O77  1  0.71005200  0.20050500  0.41014300  1.0
  O  O78  1  0.50302300  0.89133100  0.70301100  1.0
  O  O79  1  0.11230800  0.50670600  0.29926000  1.0

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