Li3MnV(PO4)3

High-Entropy Materials HEA

MP-ID: mp-778016 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

Li3MnV(PO4)3

MP-ID

mp-778016

Elements

Sites

Density

3.1737

g/cm³

Volume

861.46

Å³

Cell a

12.0369

Cell b

10.4474

Cell c

10.3183

α Angle

70.85

β Angle

55.08

γ Angle

54.07

Space Group

Fddd

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic F

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.98	4.9339	54.8	(2,1,0)
18.14	4.8894	31.7	(1,2,1)
18.20	4.8736	58.6	(2,0,1)
18.26	4.8598	24.2	(1,1,2)
20.68	4.2949	25.8	(2,2,0)
21.00	4.2298	93.7	(2,0,0)
21.07	4.2161	21.9	(2,0,2)
27.53	3.2395	16.6	(3,2,0)
27.72	3.2182	11.7	(3,1,0)
27.88	3.2004	12.9	(1,3,1)
27.94	3.1930	16.0	(1,-2,1)
27.98	3.1885	11.7	(3,0,2)
28.03	3.1837	15.3	(2,2,3)
29.69	3.0087	100.0	(0,2,-2)
30.05	2.9734	47.3	(0,2,2)
33.04	2.7112	13.9	(2,3,-1)
33.38	2.6847	28.8	(0,3,-1)
33.55	2.6714	13.5	(2,-1,3)
33.62	2.6657	26.1	(2,3,3)
34.77	2.5798	17.8	(3,4,1)
34.96	2.5662	37.3	(2,4,1)
35.32	2.5412	17.9	(3,1,4)
35.33	2.5407	31.1	(2,1,4)
36.42	2.4669	41.1	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.58137

eV/atom

Energy/atom

-7.56110

eV/atom

Energy above Hull

0.0883

eV/atom

Uncorrected Energy

-6.9805

eV/atom

Volume/atom

10.77

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027860

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)

aaabumzh aaaedzku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778016

Reference Citation

The crystal structure and related material properties of Li3MnV(PO4)3 were obtained from the Materials Project database (MP-ID: mp-778016, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

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   12.03685681
_cell_length_b   10.44740651
_cell_length_c   10.31825607
_cell_angle_alpha   70.84901705
_cell_angle_beta   55.07645324
_cell_angle_gamma   54.07452971
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3MnV(PO4)3
_chemical_formula_sum   'Li12 Mn4 V4 P12 O48'
_cell_volume   861.45954458
_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  0.00479100  0.36848200  0.87292000  1.0
  Li  Li1  1  0.37708000  0.49619200  0.24520900  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.36848200  0.00479100  0.75380800  1.0
  Li  Li4  1  0.25000000  0.25000000  0.25000000  1.0
  Li  Li5  1  0.49619200  0.37708000  0.88151800  1.0
  Li  Li6  1  0.75380800  0.87292000  0.36848200  1.0
  Li  Li7  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li8  1  0.88151800  0.24520900  0.49619200  1.0
  Li  Li9  1  0.75000000  0.75000000  0.75000000  1.0
  Li  Li10  1  0.87292000  0.75380800  0.00479100  1.0
  Li  Li11  1  0.24520900  0.88151800  0.37708000  1.0
  Mn  Mn12  1  0.12500000  0.62500000  0.12500000  1.0
  Mn  Mn13  1  0.12500000  0.12500000  0.12500000  1.0
  Mn  Mn14  1  0.62500000  0.12500000  0.12500000  1.0
  Mn  Mn15  1  0.12500000  0.12500000  0.62500000  1.0
  V  V16  1  0.12500000  0.62500000  0.62500000  1.0
  V  V17  1  0.62500000  0.62500000  0.12500000  1.0
  V  V18  1  0.62500000  0.62500000  0.62500000  1.0
  V  V19  1  0.62500000  0.12500000  0.62500000  1.0
  P  P20  1  0.99913200  0.50086800  0.50086800  1.0
  P  P21  1  0.87250000  0.50192300  0.25200200  1.0
  P  P22  1  0.37357600  0.25200200  0.50192300  1.0
  P  P23  1  0.25200200  0.37357600  0.87250000  1.0
  P  P24  1  0.74807700  0.37750000  0.87642400  1.0
  P  P25  1  0.74913200  0.25086800  0.25086800  1.0
  P  P26  1  0.50086800  0.99913200  0.99913200  1.0
  P  P27  1  0.99799800  0.87642400  0.37750000  1.0
  P  P28  1  0.50192300  0.87250000  0.37357600  1.0
  P  P29  1  0.87642400  0.99799800  0.74807700  1.0
  P  P30  1  0.37750000  0.74807700  0.99799800  1.0
  P  P31  1  0.25086800  0.74913200  0.74913200  1.0
  O  O32  1  0.73964200  0.51638000  0.92014300  1.0
  O  O33  1  0.12650900  0.50950000  0.33279000  1.0
  O  O34  1  0.34063100  0.61857000  0.03147700  1.0
  O  O35  1  0.00664000  0.53877000  0.63159000  1.0
  O  O36  1  0.82728000  0.53335900  0.12252900  1.0
  O  O37  1  0.12252900  0.51683200  0.82728000  1.0
  O  O38  1  0.32985700  0.42616600  0.51035800  1.0
  O  O39  1  0.24067700  0.21852300  0.63143000  1.0
  O  O40  1  0.41436000  0.24472700  0.33172500  1.0
  O  O41  1  0.61857000  0.34063100  0.00932300  1.0
  O  O42  1  0.00918800  0.33172500  0.24472700  1.0
  O  O43  1  0.42700000  0.61841000  0.71123000  1.0
  O  O44  1  0.61841000  0.42700000  0.24336000  1.0
  O  O45  1  0.24472700  0.41436000  0.00918800  1.0
  O  O46  1  0.21852300  0.24067700  0.90936900  1.0
  O  O47  1  0.42616600  0.32985700  0.73362000  1.0
  O  O48  1  0.03120200  0.33279000  0.50950000  1.0
  O  O49  1  0.73362000  0.51035800  0.42616600  1.0
  O  O50  1  0.51683200  0.12252900  0.53335900  1.0
  O  O51  1  0.91827500  0.24081200  0.83564000  1.0
  O  O52  1  0.74050000  0.12349100  0.21879800  1.0
  O  O53  1  0.71123000  0.24336000  0.42700000  1.0
  O  O54  1  0.33279000  0.03120200  0.12650900  1.0
  O  O55  1  0.71664100  0.42272000  0.73316800  1.0
  O  O56  1  0.53335900  0.82728000  0.51683200  1.0
  O  O57  1  0.91721000  0.21879800  0.12349100  1.0
  O  O58  1  0.53877000  0.00664000  0.82300000  1.0
  O  O59  1  0.50950000  0.12650900  0.03120200  1.0
  O  O60  1  0.33172500  0.00918800  0.41436000  1.0
  O  O61  1  0.73316800  0.12747100  0.71664100  1.0
  O  O62  1  0.51638000  0.73964200  0.82383400  1.0
  O  O63  1  0.21879800  0.91721000  0.74050000  1.0
  O  O64  1  0.82383400  0.92014300  0.51638000  1.0
  O  O65  1  0.03147700  0.00932300  0.34063100  1.0
  O  O66  1  0.00527300  0.83564000  0.24081200  1.0
  O  O67  1  0.63159000  0.82300000  0.00664000  1.0
  O  O68  1  0.82300000  0.63159000  0.53877000  1.0
  O  O69  1  0.24081200  0.91827500  0.00527300  1.0
  O  O70  1  0.63143000  0.90936900  0.24067700  1.0
  O  O71  1  0.83564000  0.00527300  0.91827500  1.0
  O  O72  1  0.00932300  0.03147700  0.61857000  1.0
  O  O73  1  0.92014300  0.82383400  0.73964200  1.0
  O  O74  1  0.12747100  0.73316800  0.42272000  1.0
  O  O75  1  0.42272000  0.71664100  0.12747100  1.0
  O  O76  1  0.24336000  0.71123000  0.61841000  1.0
  O  O77  1  0.90936900  0.63143000  0.21852300  1.0
  O  O78  1  0.12349100  0.74050000  0.91721000  1.0
  O  O79  1  0.51035800  0.73362000  0.32985700  1.0

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