Li6MnNi3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-766375 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li6MnNi3(PO4)6

MP-ID

mp-766375

Elements

Sites

Density

3.0752

g/cm³

Volume

454.93

Å³

Cell a

8.4703

Cell b

8.5391

Cell c

8.5414

α Angle

61.77

β Angle

61.87

γ Angle

61.91

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
12.41	7.1297	1.1	(0,0,1)
14.46	6.1259	44.7	(0,1,1)
14.54	6.0919	20.6	(1,0,1)
14.55	6.0879	20.8	(1,1,0)
20.26	4.3838	58.0	(0,1,-1)
20.30	4.3743	51.5	(1,-1,0)
20.31	4.3726	53.2	(1,0,-1)
20.82	4.2669	100.0	(1,1,2)
20.82	4.2658	98.1	(1,2,1)
20.99	4.2326	94.1	(2,1,1)
24.04	3.7021	73.4	(0,2,1)
24.04	3.7019	72.6	(0,1,2)
24.09	3.6940	76.5	(1,0,2)
24.10	3.6923	73.8	(1,2,0)
24.23	3.6730	71.8	(2,0,1)
24.24	3.6712	74.4	(2,1,0)
24.98	3.5651	1.0	(0,2,0)
26.00	3.4275	10.6	(2,2,2)
29.16	3.0630	64.6	(0,2,2)
29.32	3.0460	58.1	(2,0,2)
29.34	3.0440	58.8	(2,2,0)
31.47	2.8428	15.9	(0,2,-1)
31.47	2.8427	14.1	(0,1,-2)
31.49	2.8408	15.2	(1,-2,0)

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Energy Properties

Formation Energy/atom

-2.30764

eV/atom

Energy/atom

-7.03764

eV/atom

Energy above Hull

0.0898

eV/atom

Uncorrected Energy

-6.3932

eV/atom

Volume/atom

11.37

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015390

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

0.2523

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.960%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9438

smaller = more stable mixing

VEC

4.225

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.106

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7221

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzrrr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766375

Reference Citation

The crystal structure and related material properties of Li6MnNi3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-766375, 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_Li6MnNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47030400
_cell_length_b   8.53914147
_cell_length_c   8.54143676
_cell_angle_alpha   61.76814208
_cell_angle_beta   61.87158037
_cell_angle_gamma   61.90726452
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6MnNi3(PO4)6
_chemical_formula_sum   'Li6 Mn1 Ni3 P6 O24'
_cell_volume   454.93200651
_cell_formula_units_Z   1
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  0.02016100  0.01278500  0.99408100  1.0
  Li  Li1  1  0.74636800  0.15168300  0.35214500  1.0
  Li  Li2  1  0.48235600  0.50686000  0.49115800  1.0
  Li  Li3  1  0.27049000  0.85837200  0.64135200  1.0
  Li  Li4  1  0.64669100  0.27723600  0.85647100  1.0
  Li  Li5  1  0.85848600  0.64714200  0.27208400  1.0
  Mn  Mn6  1  0.85602100  0.85386900  0.85438200  1.0
  Ni  Ni7  1  0.13829700  0.14619300  0.14115500  1.0
  Ni  Ni8  1  0.35943700  0.36185500  0.35557300  1.0
  Ni  Ni9  1  0.64347500  0.64698300  0.64540200  1.0
  P  P10  1  0.05065400  0.74934900  0.45223600  1.0
  P  P11  1  0.45246700  0.04946900  0.74771100  1.0
  P  P12  1  0.74874900  0.45554700  0.04507600  1.0
  P  P13  1  0.24424800  0.54031800  0.95737300  1.0
  P  P14  1  0.54403200  0.96231600  0.24645400  1.0
  P  P15  1  0.95542000  0.24395200  0.53903500  1.0
  O  O16  1  0.12996800  0.28057100  0.50027100  1.0
  O  O17  1  0.28953000  0.51156400  0.12193200  1.0
  O  O18  1  0.03012800  0.92864600  0.27567400  1.0
  O  O19  1  0.54216200  0.11676600  0.29167600  1.0
  O  O20  1  0.24603200  0.60359500  0.42492400  1.0
  O  O21  1  0.01323500  0.80016300  0.62278000  1.0
  O  O22  1  0.26792100  0.05305200  0.91580900  1.0
  O  O23  1  0.45232200  0.23602600  0.58589000  1.0
  O  O24  1  0.60241000  0.43211700  0.24293800  1.0
  O  O25  1  0.20285500  0.37532300  0.97550600  1.0
  O  O26  1  0.07391000  0.73440800  0.94589100  1.0
  O  O27  1  0.36528800  0.99850200  0.21589500  1.0
  O  O28  1  0.62482100  0.00369300  0.80208300  1.0
  O  O29  1  0.91308300  0.26494500  0.05307400  1.0
  O  O30  1  0.80615200  0.62189000  0.00514600  1.0
  O  O31  1  0.39780100  0.57522600  0.76141100  1.0
  O  O32  1  0.57514100  0.76450800  0.39845700  1.0
  O  O33  1  0.73391500  0.94600700  0.07175000  1.0
  O  O34  1  0.95745500  0.20471700  0.37939900  1.0
  O  O35  1  0.76292800  0.40105900  0.57722900  1.0
  O  O36  1  0.47312000  0.89679800  0.68381300  1.0
  O  O37  1  0.94576700  0.07385300  0.73296700  1.0
  O  O38  1  0.67973000  0.48052800  0.89533100  1.0
  O  O39  1  0.89697500  0.68111300  0.47946500  1.0

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