Li8Mn7Ni(PO4)12

High-Entropy Materials HEA

MP-ID: mp-776162 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li8Mn7Ni(PO4)12

MP-ID

mp-776162

Elements

Sites

Density

3.0234

g/cm³

Volume

899.88

Å³

Cell a

8.5608

Cell b

8.7776

Cell c

11.9758

α Angle

90.38

β Angle

90.03

γ Angle

90.09

Space Group

Point Group

Crystal System

Triclinic

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
14.79	5.9878	14.0	(0,0,2)
16.21	5.4686	14.6	(1,-1,1)
16.22	5.4632	13.6	(1,1,-1)
16.26	5.4497	15.0	(1,-1,-1)
16.29	5.4413	16.6	(1,1,1)
20.23	4.3887	80.6	(0,2,0)
20.69	4.2938	90.4	(1,-1,2)
20.70	4.2919	89.7	(1,1,-2)
20.75	4.2804	82.9	(2,0,0)
20.78	4.2755	85.6	(1,-1,-2)
20.80	4.2706	89.4	(1,1,2)
21.52	4.1295	9.0	(0,2,-1)
21.61	4.1119	10.1	(0,2,1)
23.10	3.8497	55.9	(2,-1,0)
23.13	3.8449	50.2	(2,1,0)
23.91	3.7214	28.8	(1,-2,1)
23.94	3.7175	28.3	(1,2,-1)
23.99	3.7089	28.8	(1,-2,-1)
24.03	3.7041	29.6	(1,2,1)
24.27	3.6677	32.1	(2,-1,1)
24.29	3.6644	28.6	(2,1,-1)
24.30	3.6624	28.9	(2,-1,-1)
24.34	3.6573	32.1	(2,1,1)
24.60	3.6185	99.3	(1,0,-3)

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Energy Properties

Formation Energy/atom

-2.43238

eV/atom

Energy/atom

-7.53335

eV/atom

Energy above Hull

0.0213

eV/atom

Uncorrected Energy

-6.9124

eV/atom

Volume/atom

11.84

Å³

c/a Ratio

1.3989

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0953

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1063

J/mol·K

Ω Parameter

0.2526

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.058%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9057

smaller = more stable mixing

VEC

4.197

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.637

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefgtq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776162

Reference Citation

The crystal structure and related material properties of Li8Mn7Ni(PO4)12 were obtained from the Materials Project database (MP-ID: mp-776162, 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_Li8Mn7Ni(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56084100
_cell_length_b   8.77755817
_cell_length_c   11.97581452
_cell_angle_alpha   90.37906100
_cell_angle_beta   90.02739485
_cell_angle_gamma   90.09141158
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8Mn7Ni(PO4)12
_chemical_formula_sum   'Li8 Mn7 Ni1 P12 O48'
_cell_volume   899.88103513
_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  0.78283500  0.27686700  0.18110400  1.0
  Li  Li1  1  0.78564400  0.22067700  0.81877200  1.0
  Li  Li2  1  0.71599100  0.77799100  0.31718400  1.0
  Li  Li3  1  0.71404600  0.72046100  0.68023800  1.0
  Li  Li4  1  0.28486300  0.28182700  0.32174100  1.0
  Li  Li5  1  0.28239400  0.22828400  0.68073500  1.0
  Li  Li6  1  0.21511100  0.77825900  0.18144200  1.0
  Li  Li7  1  0.21742800  0.72083700  0.81523400  1.0
  Mn  Mn8  1  0.75234500  0.03630100  0.61248200  1.0
  Mn  Mn9  1  0.75271700  0.46402700  0.38659100  1.0
  Mn  Mn10  1  0.74945900  0.96359700  0.11430800  1.0
  Mn  Mn11  1  0.74875700  0.53451600  0.88558300  1.0
  Mn  Mn12  1  0.25256600  0.46469400  0.11422400  1.0
  Mn  Mn13  1  0.25143600  0.03772200  0.88485400  1.0
  Mn  Mn14  1  0.24653000  0.96314200  0.38691000  1.0
  Ni  Ni15  1  0.24888100  0.53644700  0.61694500  1.0
  P  P16  1  0.96355400  0.75156100  0.50072800  1.0
  P  P17  1  0.53462500  0.25324500  0.99999300  1.0
  P  P18  1  0.46414300  0.74880700  0.99948700  1.0
  P  P19  1  0.03509500  0.24773000  0.50064300  1.0
  P  P20  1  0.89469500  0.60322200  0.14749900  1.0
  P  P21  1  0.89487600  0.89314900  0.85320700  1.0
  P  P22  1  0.60681400  0.38937200  0.64654600  1.0
  P  P23  1  0.60545500  0.10518400  0.35355400  1.0
  P  P24  1  0.39376400  0.89619800  0.64734600  1.0
  P  P25  1  0.39604600  0.60760500  0.35357700  1.0
  P  P26  1  0.10582900  0.39580000  0.85656600  1.0
  P  P27  1  0.10646700  0.10773400  0.14631700  1.0
  O  O28  1  0.94029200  0.35297000  0.42345800  1.0
  O  O29  1  0.93978900  0.13728900  0.57396700  1.0
  O  O30  1  0.92604000  0.10557000  0.15716700  1.0
  O  O31  1  0.92327100  0.39365400  0.84659900  1.0
  O  O32  1  0.85250000  0.84315300  0.58227000  1.0
  O  O33  1  0.85309500  0.66716200  0.41734100  1.0
  O  O34  1  0.84393300  0.56109700  0.02810100  1.0
  O  O35  1  0.84489500  0.93877000  0.97088100  1.0
  O  O36  1  0.84428300  0.76329400  0.18214600  1.0
  O  O37  1  0.84034700  0.73021600  0.82020600  1.0
  O  O38  1  0.82377200  0.48037200  0.22625300  1.0
  O  O39  1  0.82159600  0.01332600  0.77291900  1.0
  O  O40  1  0.67857400  0.98459700  0.27397000  1.0
  O  O41  1  0.68462700  0.51102100  0.72656100  1.0
  O  O42  1  0.66853700  0.22760500  0.67743100  1.0
  O  O43  1  0.65634700  0.26763900  0.32052800  1.0
  O  O44  1  0.65667600  0.43848100  0.52864200  1.0
  O  O45  1  0.65443500  0.06235800  0.47255600  1.0
  O  O46  1  0.64167300  0.16983300  0.08154500  1.0
  O  O47  1  0.64126200  0.33939900  0.91476900  1.0
  O  O48  1  0.57633500  0.90109800  0.65637600  1.0
  O  O49  1  0.57716400  0.60468000  0.33927100  1.0
  O  O50  1  0.55725500  0.85692600  0.07480600  1.0
  O  O51  1  0.55775300  0.64032200  0.92377000  1.0
  O  O52  1  0.44017400  0.36234000  0.07515400  1.0
  O  O53  1  0.44151400  0.14331400  0.92469100  1.0
  O  O54  1  0.43050800  0.38964600  0.65957200  1.0
  O  O55  1  0.42423900  0.10309200  0.34274600  1.0
  O  O56  1  0.35433300  0.66045300  0.08202800  1.0
  O  O57  1  0.35545300  0.83528700  0.91796000  1.0
  O  O58  1  0.34486600  0.94129300  0.52803700  1.0
  O  O59  1  0.34366400  0.55881100  0.46739600  1.0
  O  O60  1  0.34280300  0.77200600  0.32033100  1.0
  O  O61  1  0.34414900  0.73686000  0.68107900  1.0
  O  O62  1  0.32257400  0.48858000  0.26947400  1.0
  O  O63  1  0.32260800  0.02100700  0.72647100  1.0
  O  O64  1  0.17905600  0.98637100  0.22621400  1.0
  O  O65  1  0.17604100  0.51584100  0.78081600  1.0
  O  O66  1  0.16207800  0.27032000  0.18025100  1.0
  O  O67  1  0.15513800  0.23191700  0.82148200  1.0
  O  O68  1  0.15171700  0.43012800  0.97821300  1.0
  O  O69  1  0.15669100  0.06141100  0.02831600  1.0
  O  O70  1  0.14229500  0.33318100  0.58074800  1.0
  O  O71  1  0.14272500  0.15801700  0.41596800  1.0
  O  O72  1  0.07570000  0.89566700  0.84181700  1.0
  O  O73  1  0.07669300  0.60139700  0.15744500  1.0
  O  O74  1  0.05469600  0.86006000  0.42283600  1.0
  O  O75  1  0.05347000  0.64690700  0.57561100  1.0

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