Li2Mn3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-758818 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2Mn3(PO4)4

MP-ID

mp-758818

Elements

Sites

Density

3.2507

g/cm³

Volume

570.68

Å³

Cell a

7.6447

Cell b

7.7048

Cell c

10.9638

α Angle

105.77

β Angle

105.69

γ Angle

101.81

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

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
8.93	9.8984	45.4	(0,0,1)
14.87	5.9563	15.2	(1,-1,0)
17.37	5.1065	10.3	(1,-1,-1)
17.39	5.1006	17.7	(1,-1,1)
17.92	4.9492	54.5	(0,0,2)
18.33	4.8392	10.8	(1,1,-1)
20.32	4.3693	87.0	(1,1,0)
20.53	4.3259	89.6	(1,1,-2)
23.35	3.8090	29.5	(1,-1,-2)
23.38	3.8042	31.0	(1,-1,2)
23.60	3.7706	5.3	(0,2,-1)
23.78	3.7412	7.2	(2,0,-1)
25.18	3.5362	18.1	(0,2,0)
25.37	3.5112	14.9	(0,2,-2)
25.37	3.5101	18.7	(2,0,0)
25.53	3.4893	16.4	(2,0,-2)
25.58	3.4822	33.4	(1,1,1)
25.91	3.4384	2.2	(1,1,-3)
27.02	3.2995	2.6	(0,0,3)
29.63	3.0149	4.6	(0,2,1)
29.81	2.9975	5.3	(2,0,1)
29.94	2.9840	11.6	(0,2,-3)
30.00	2.9781	100.0	(2,-2,0)
30.07	2.9717	13.4	(2,0,-3)

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Energy Properties

Formation Energy/atom

-2.42962

eV/atom

Energy/atom

-7.71495

eV/atom

Energy above Hull

0.0466

eV/atom

Uncorrected Energy

-7.0751

eV/atom

Volume/atom

11.41

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.640

Element Family

Metalloid-Nonmetal

Solute Fraction

0.360

Interstitial Fraction

0.160

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0353

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6077

J/mol·K

Ω Parameter

0.2770

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.189%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8797

smaller = more stable mixing

VEC

4.280

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.458

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7468

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedace

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758818

Reference Citation

The crystal structure and related material properties of Li2Mn3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-758818, 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_Li2Mn3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64466100
_cell_length_b   7.70480544
_cell_length_c   10.96374665
_cell_angle_alpha   105.77483123
_cell_angle_beta   105.69097412
_cell_angle_gamma   101.81165929
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(PO4)4
_chemical_formula_sum   'Li4 Mn6 P8 O32'
_cell_volume   570.67753740
_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  0.52809800  0.78212800  0.26926600  1.0
  Li  Li1  1  0.77113900  0.25219200  0.01224100  1.0
  Li  Li2  1  0.48043000  0.52134300  0.48497900  1.0
  Li  Li3  1  0.03128300  0.27570400  0.26948400  1.0
  Mn  Mn4  1  0.00340800  0.74940800  0.22520500  1.0
  Mn  Mn5  1  0.95620100  0.70480300  0.71972900  1.0
  Mn  Mn6  1  0.50166500  0.25405800  0.22198900  1.0
  Mn  Mn7  1  0.49031300  0.74236400  0.79089400  1.0
  Mn  Mn8  1  0.44645600  0.19655100  0.71530300  1.0
  Mn  Mn9  1  0.99647000  0.24564800  0.78613500  1.0
  P  P10  1  0.71030500  0.95230600  0.09795600  1.0
  P  P11  1  0.87170100  0.62166300  0.39981900  1.0
  P  P12  1  0.63857800  0.88896300  0.59995400  1.0
  P  P13  1  0.20354100  0.45664900  0.09398800  1.0
  P  P14  1  0.78427500  0.53605300  0.90504200  1.0
  P  P15  1  0.36903100  0.11815000  0.39747500  1.0
  P  P16  1  0.13493100  0.38504000  0.59654300  1.0
  P  P17  1  0.28326300  0.03465100  0.90613900  1.0
  O  O18  1  0.92044300  0.95231500  0.16492400  1.0
  O  O19  1  0.81910800  0.56461200  0.05629000  1.0
  O  O20  1  0.55724400  0.80644100  0.10579800  1.0
  O  O21  1  0.82030900  0.76315200  0.32720300  1.0
  O  O22  1  0.53200700  0.77522100  0.45234700  1.0
  O  O23  1  0.50408600  0.95295000  0.67808300  1.0
  O  O24  1  0.00272200  0.45273000  0.67565200  1.0
  O  O25  1  0.69805400  0.74376100  0.67123900  1.0
  O  O26  1  0.69676100  0.46038800  0.38139100  1.0
  O  O27  1  0.20481300  0.95014200  0.37763800  1.0
  O  O28  1  0.93389400  0.68127800  0.88573900  1.0
  O  O29  1  0.68382200  0.93611600  0.94646100  1.0
  O  O30  1  0.71441500  0.16733400  0.16280800  1.0
  O  O31  1  0.20651500  0.66507100  0.16635700  1.0
  O  O32  1  0.41050000  0.45407900  0.16835100  1.0
  O  O33  1  0.32129400  0.07054700  0.05701000  1.0
  O  O34  1  0.27393200  0.82737000  0.83068900  1.0
  O  O35  1  0.77898800  0.32545600  0.83876700  1.0
  O  O36  1  0.57740700  0.52837100  0.83072500  1.0
  O  O37  1  0.04549700  0.30701000  0.09854200  1.0
  O  O38  1  0.31094000  0.55241000  0.62186700  1.0
  O  O39  1  0.80725400  0.05636600  0.62451000  1.0
  O  O40  1  0.31637200  0.27217900  0.33702100  1.0
  O  O41  1  0.01039100  0.56010000  0.32672800  1.0
  O  O42  1  0.50937000  0.06893600  0.32308900  1.0
  O  O43  1  0.47539200  0.22332200  0.55150800  1.0
  O  O44  1  0.97605100  0.72502000  0.55303000  1.0
  O  O45  1  0.03303700  0.28551300  0.44838000  1.0
  O  O46  1  0.20062500  0.25125300  0.67466800  1.0
  O  O47  1  0.43806000  0.18011600  0.88753700  1.0
  O  O48  1  0.18490400  0.43210900  0.94394500  1.0
  O  O49  1  0.07736900  0.03182400  0.83222300  1.0

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