Li8MnCo7(PO4)12

High-Entropy Materials HEA

MP-ID: mp-758579 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li8MnCo7(PO4)12

MP-ID

mp-758579

Elements

Sites

Density

3.0076

g/cm³

Volume

917.96

Å³

Cell a

8.6635

Cell b

8.7572

Cell c

12.0995

α Angle

90.04

β Angle

90.19

γ Angle

90.14

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
14.64	6.0497	22.7	(0,0,2)
16.12	5.4980	18.1	(1,-1,-1)
16.14	5.4900	18.0	(1,1,-1)
16.15	5.4897	16.8	(1,-1,1)
16.18	5.4771	18.5	(1,1,1)
20.28	4.3786	78.6	(0,2,0)
20.50	4.3317	92.7	(2,0,0)
20.55	4.3224	91.6	(1,-1,-2)
20.56	4.3196	95.2	(1,1,-2)
20.59	4.3144	93.1	(1,-1,2)
20.62	4.3071	92.6	(1,1,2)
21.58	4.1183	6.2	(0,2,-1)
21.59	4.1163	6.7	(0,2,1)
22.88	3.8864	52.3	(2,-1,0)
22.93	3.8790	48.3	(2,1,0)
23.90	3.7228	26.1	(1,-2,-1)
23.91	3.7210	25.1	(1,-2,1)
23.94	3.7178	27.4	(1,2,-1)
23.97	3.7131	27.0	(1,2,1)
24.03	3.7031	30.3	(2,-1,-1)
24.07	3.6974	29.8	(2,1,-1)
24.07	3.6973	27.0	(2,-1,1)
24.12	3.6903	27.5	(2,1,1)
24.31	3.6611	97.0	(1,0,-3)

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Energy Properties

Formation Energy/atom

-2.24809

eV/atom

Energy/atom

-7.20671

eV/atom

Energy above Hull

0.0557

eV/atom

Uncorrected Energy

-6.6000

eV/atom

Volume/atom

12.08

Å³

c/a Ratio

1.3966

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.3107

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037380

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

0.3290

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.916%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8743

smaller = more stable mixing

VEC

4.342

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.727

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabycqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758579

Reference Citation

The crystal structure and related material properties of Li8MnCo7(PO4)12 were obtained from the Materials Project database (MP-ID: mp-758579, 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_Li8MnCo7(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66353200
_cell_length_b   8.75719850
_cell_length_c   12.09954014
_cell_angle_alpha   90.04182815
_cell_angle_beta   90.19186801
_cell_angle_gamma   90.13552575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8MnCo7(PO4)12
_chemical_formula_sum   'Li8 Mn1 Co7 P12 O48'
_cell_volume   917.96320592
_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  0.21702500  0.27531500  0.81667800  1.0
  Li  Li1  1  0.21744900  0.22496000  0.18365400  1.0
  Li  Li2  1  0.28326200  0.77450500  0.68226700  1.0
  Li  Li3  1  0.28203900  0.72368600  0.31781100  1.0
  Li  Li4  1  0.71629100  0.27535600  0.68276300  1.0
  Li  Li5  1  0.71489700  0.21889800  0.31793100  1.0
  Li  Li6  1  0.78290100  0.77498900  0.81651400  1.0
  Li  Li7  1  0.78466100  0.72432700  0.18166900  1.0
  Mn  Mn8  1  0.75220300  0.53803900  0.38724600  1.0
  Co  Co9  1  0.24844900  0.04096000  0.38970500  1.0
  Co  Co10  1  0.24964800  0.45919000  0.61107700  1.0
  Co  Co11  1  0.25122500  0.95813100  0.88835000  1.0
  Co  Co12  1  0.25043700  0.54123300  0.11239100  1.0
  Co  Co13  1  0.74808600  0.45819000  0.88829100  1.0
  Co  Co14  1  0.74913000  0.04091200  0.11132100  1.0
  Co  Co15  1  0.74993100  0.96166100  0.61136400  1.0
  P  P16  1  0.03473100  0.74953600  0.49956400  1.0
  P  P17  1  0.10541300  0.60603300  0.85382000  1.0
  P  P18  1  0.10621400  0.89357300  0.14721600  1.0
  P  P19  1  0.39662700  0.39630500  0.35348500  1.0
  P  P20  1  0.39416500  0.10643000  0.64630700  1.0
  P  P21  1  0.46221700  0.25053000  0.00028300  1.0
  P  P22  1  0.53777600  0.75002000  0.99959100  1.0
  P  P23  1  0.60762900  0.60672400  0.64477900  1.0
  P  P24  1  0.60468100  0.89013000  0.35495800  1.0
  P  P25  1  0.89417200  0.39262900  0.14944200  1.0
  P  P26  1  0.89484300  0.10692400  0.85379800  1.0
  P  P27  1  0.96126000  0.25284200  0.50024800  1.0
  O  O28  1  0.05770300  0.36266600  0.57110600  1.0
  O  O29  1  0.05519800  0.14714600  0.42589100  1.0
  O  O30  1  0.07360700  0.10323200  0.84492900  1.0
  O  O31  1  0.07265900  0.39613600  0.15785400  1.0
  O  O32  1  0.14384400  0.83569100  0.41893100  1.0
  O  O33  1  0.14533000  0.66237200  0.57883300  1.0
  O  O34  1  0.15523300  0.56386300  0.97219200  1.0
  O  O35  1  0.15605800  0.93744700  0.02985900  1.0
  O  O36  1  0.16133800  0.76737800  0.82052800  1.0
  O  O37  1  0.16202300  0.73261900  0.18022500  1.0
  O  O38  1  0.17406800  0.48500600  0.77426800  1.0
  O  O39  1  0.17421200  0.01512100  0.22820200  1.0
  O  O40  1  0.32556200  0.98432600  0.72503000  1.0
  O  O41  1  0.32849900  0.51695500  0.27323900  1.0
  O  O42  1  0.34614800  0.23338600  0.32021700  1.0
  O  O43  1  0.33723000  0.26719000  0.67870000  1.0
  O  O44  1  0.34730400  0.43724300  0.47103900  1.0
  O  O45  1  0.34286200  0.06364900  0.52725600  1.0
  O  O46  1  0.35398200  0.16335400  0.91952000  1.0
  O  O47  1  0.35248400  0.33706300  0.07962600  1.0
  O  O48  1  0.42714000  0.89065900  0.34494900  1.0
  O  O49  1  0.42823900  0.60247800  0.65286400  1.0
  O  O50  1  0.44114400  0.85991500  0.92873500  1.0
  O  O51  1  0.44172000  0.64138500  0.07098800  1.0
  O  O52  1  0.55965800  0.35994200  0.92908300  1.0
  O  O53  1  0.55897000  0.14156200  0.07161500  1.0
  O  O54  1  0.57769100  0.39856700  0.34370200  1.0
  O  O55  1  0.57231300  0.10432100  0.65510900  1.0
  O  O56  1  0.64602300  0.66327400  0.91936300  1.0
  O  O57  1  0.64796000  0.83663900  0.07978300  1.0
  O  O58  1  0.65621300  0.93402000  0.47243700  1.0
  O  O59  1  0.65556600  0.56368700  0.52567900  1.0
  O  O60  1  0.66332600  0.76739400  0.67823800  1.0
  O  O61  1  0.66310500  0.72664300  0.32302200  1.0
  O  O62  1  0.67536500  0.48401700  0.72371500  1.0
  O  O63  1  0.67532900  0.00835000  0.27427000  1.0
  O  O64  1  0.82584200  0.98588100  0.77324800  1.0
  O  O65  1  0.82443400  0.51551200  0.23040500  1.0
  O  O66  1  0.83835700  0.26830000  0.82128500  1.0
  O  O67  1  0.83617100  0.23216900  0.18227900  1.0
  O  O68  1  0.84166300  0.44201300  0.03406000  1.0
  O  O69  1  0.84556000  0.06453300  0.97178200  1.0
  O  O70  1  0.85106400  0.34168900  0.41855900  1.0
  O  O71  1  0.85070500  0.16602300  0.57874700  1.0
  O  O72  1  0.92715600  0.89674200  0.15563500  1.0
  O  O73  1  0.92613100  0.60210000  0.84549900  1.0
  O  O74  1  0.94018500  0.85782900  0.57062100  1.0
  O  O75  1  0.94026300  0.64048500  0.42436100  1.0

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