Li3MnV(PO4)3

High-Entropy Materials HEA

MP-ID: mp-764911 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li3MnV(PO4)3

MP-ID

mp-764911

Elements

Sites

Density

3.2708

g/cm³

Volume

835.90

Å³

Cell a

10.3112

Cell b

10.3112

Cell c

10.0792

α Angle

70.83

β Angle

70.83

γ Angle

108.98

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

Stability

Packing Fraction

0.5240

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
17.95	4.9403	18.3	(1,1,0)
18.19	4.8782	32.7	(1,0,-1)
18.20	4.8733	28.6	(2,0,1)
18.22	4.8691	22.0	(2,-1,0)
18.37	4.8290	35.7	(2,-1,1)
18.57	4.7790	12.2	(1,1,2)
18.64	4.7602	24.9	(1,0,2)
20.86	4.2576	57.0	(2,0,0)
21.17	4.1967	25.8	(2,-2,0)
21.37	4.1570	24.1	(0,0,2)
21.40	4.1530	47.2	(2,0,2)
27.60	3.2320	7.1	(2,1,0)
27.81	3.2082	7.8	(2,0,-1)
27.83	3.2058	9.8	(3,0,1)
27.89	3.1985	7.7	(3,-1,0)
28.07	3.1789	6.4	(3,-2,0)
28.10	3.1752	6.0	(1,0,-2)
28.14	3.1716	4.9	(3,0,2)
28.17	3.1676	7.9	(3,-2,1)
28.30	3.1534	6.7	(3,-1,2)
28.52	3.1301	7.4	(2,1,3)
28.61	3.1204	8.1	(1,0,3)
28.62	3.1191	7.5	(2,0,3)
29.85	2.9928	53.5	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.59637

eV/atom

Energy/atom

-7.57610

eV/atom

Energy above Hull

0.0733

eV/atom

Uncorrected Energy

-6.9955

eV/atom

Volume/atom

10.45

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028710

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)

aaabvimo aaaedwmy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764911

Reference Citation

The crystal structure and related material properties of Li3MnV(PO4)3 were obtained from the Materials Project database (MP-ID: mp-764911, 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

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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   10.31122220
_cell_length_b   10.31122220
_cell_length_c   10.07918476
_cell_angle_alpha   70.83035261
_cell_angle_beta   70.83035261
_cell_angle_gamma   108.97971653
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3MnV(PO4)3
_chemical_formula_sum   'Li12 Mn4 V4 P12 O48'
_cell_volume   835.89920497
_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  0.62177300  0.74416200  0.12738300  1.0
  Li  Li1  1  0.13685600  0.86314400  0.25000000  1.0
  Li  Li2  1  0.24813100  0.87847800  0.88255900  1.0
  Li  Li3  1  0.61688900  0.38311100  0.25000000  1.0
  Li  Li4  1  0.74416200  0.62177300  0.62738300  1.0
  Li  Li5  1  0.12152200  0.75186900  0.61744100  1.0
  Li  Li6  1  0.87847800  0.24813100  0.38255900  1.0
  Li  Li7  1  0.25583800  0.37822700  0.37261700  1.0
  Li  Li8  1  0.38311100  0.61688900  0.75000000  1.0
  Li  Li9  1  0.75186900  0.12152200  0.11744100  1.0
  Li  Li10  1  0.86314400  0.13685600  0.75000000  1.0
  Li  Li11  1  0.37822700  0.25583800  0.87261700  1.0
  Mn  Mn12  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn13  1  0.50000000  0.50000000  0.00000000  1.0
  Mn  Mn14  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn15  1  0.50000000  0.50000000  0.50000000  1.0
  V  V16  1  0.00000000  0.00000000  0.00000000  1.0
  V  V17  1  0.00000000  0.00000000  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  0.74864500  0.87753700  0.37590100  1.0
  P  P21  1  0.62693600  0.87719800  0.74800400  1.0
  P  P22  1  0.87719800  0.62693600  0.24800400  1.0
  P  P23  1  0.87753700  0.74864500  0.87590100  1.0
  P  P24  1  0.37568000  0.75688800  0.37010000  1.0
  P  P25  1  0.24311200  0.62432000  0.12990000  1.0
  P  P26  1  0.75688800  0.37568000  0.87010000  1.0
  P  P27  1  0.12246300  0.25135500  0.12409900  1.0
  P  P28  1  0.62432000  0.24311200  0.62990000  1.0
  P  P29  1  0.12280200  0.37306400  0.75199600  1.0
  P  P30  1  0.37306400  0.12280200  0.25199600  1.0
  P  P31  1  0.25135500  0.12246300  0.62409900  1.0
  O  O32  1  0.50666900  0.89609300  0.19589200  1.0
  O  O33  1  0.89008200  0.89127800  0.40692300  1.0
  O  O34  1  0.20276500  0.99409400  0.38629300  1.0
  O  O35  1  0.79213600  0.91571900  0.19888100  1.0
  O  O36  1  0.61105300  0.90675300  0.89415700  1.0
  O  O37  1  0.89127800  0.89008200  0.90692300  1.0
  O  O38  1  0.00590600  0.79723500  0.11370700  1.0
  O  O39  1  0.70972400  0.59302300  0.28435300  1.0
  O  O40  1  0.90675300  0.61105300  0.39415700  1.0
  O  O41  1  0.20651400  0.72166400  0.40714400  1.0
  O  O42  1  0.59302300  0.70972400  0.78435300  1.0
  O  O43  1  0.29831100  0.99177000  0.61554500  1.0
  O  O44  1  0.27833600  0.79348600  0.09285600  1.0
  O  O45  1  0.91571900  0.79213600  0.69888100  1.0
  O  O46  1  0.71082700  0.61612200  0.00475500  1.0
  O  O47  1  0.00823000  0.70168900  0.88445500  1.0
  O  O48  1  0.61612200  0.71082700  0.50475500  1.0
  O  O49  1  0.49761300  0.89143900  0.70083700  1.0
  O  O50  1  0.89143900  0.49761300  0.20083700  1.0
  O  O51  1  0.40843000  0.62094700  0.37774200  1.0
  O  O52  1  0.10390800  0.49333100  0.30410800  1.0
  O  O53  1  0.19699500  0.60868000  0.99780600  1.0
  O  O54  1  0.62094700  0.40843100  0.87774200  1.0
  O  O55  1  0.39132000  0.80300500  0.50219400  1.0
  O  O56  1  0.60868000  0.19699500  0.49780600  1.0
  O  O57  1  0.37905300  0.59157000  0.12225800  1.0
  O  O58  1  0.80300500  0.39132000  0.00219400  1.0
  O  O59  1  0.89609300  0.50666900  0.69589200  1.0
  O  O60  1  0.59157000  0.37905300  0.62225800  1.0
  O  O61  1  0.10856100  0.50238700  0.79916300  1.0
  O  O62  1  0.50238700  0.10856100  0.29916300  1.0
  O  O63  1  0.38387800  0.28917300  0.49524500  1.0
  O  O64  1  0.99177000  0.29831100  0.11554500  1.0
  O  O65  1  0.28917300  0.38387800  0.99524500  1.0
  O  O66  1  0.08428100  0.20786400  0.30111900  1.0
  O  O67  1  0.72166400  0.20651400  0.90714400  1.0
  O  O68  1  0.70168900  0.00823000  0.38445500  1.0
  O  O69  1  0.40697700  0.29027600  0.21564700  1.0
  O  O70  1  0.79348600  0.27833600  0.59285600  1.0
  O  O71  1  0.09324700  0.38894700  0.60584300  1.0
  O  O72  1  0.29027600  0.40697700  0.71564700  1.0
  O  O73  1  0.99409400  0.20276500  0.88629300  1.0
  O  O74  1  0.10872200  0.10991800  0.09307700  1.0
  O  O75  1  0.38894700  0.09324700  0.10584300  1.0
  O  O76  1  0.20786400  0.08428100  0.80111900  1.0
  O  O77  1  0.79723500  0.00590600  0.61370700  1.0
  O  O78  1  0.10991800  0.10872200  0.59307700  1.0
  O  O79  1  0.49333100  0.10390800  0.80410800  1.0

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