Li5Mn6(BO3)6

High-Entropy Materials HEA

MP-ID: mp-849333 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5Mn6(BO3)6

MP-ID

mp-849333

Elements

Sites

Density

3.1286

g/cm³

Volume

380.65

Å³

Cell a

5.2676

Cell b

8.2957

Cell c

9.3490

α Angle

103.62

β Angle

105.78

γ Angle

90.96

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
16.78	5.2846	1.6	(0,1,1)
19.94	4.4521	13.4	(1,-1,0)
20.27	4.3808	93.4	(1,1,-1)
20.63	4.3058	24.7	(0,1,-2)
21.94	4.0518	46.2	(0,2,-1)
22.72	3.9136	72.4	(1,0,1)
22.86	3.8896	13.3	(1,0,-2)
29.24	3.0539	16.2	(1,-2,-1)
29.59	3.0188	1.0	(1,2,0)
30.79	2.9040	16.9	(0,0,3)
33.86	2.6474	32.9	(1,-2,2)
33.93	2.6423	100.0	(0,2,2)
34.05	2.6334	32.6	(2,0,-1)
34.36	2.6100	26.4	(1,2,-3)
34.95	2.5675	4.7	(1,-1,-3)
34.95	2.5671	1.1	(1,1,2)
37.14	2.4210	9.3	(1,-3,1)
37.69	2.3865	24.7	(1,3,-2)
38.09	2.3625	3.8	(2,-1,-2)
38.28	2.3514	4.6	(2,1,0)
38.88	2.3165	1.6	(1,-1,3)
39.23	2.2965	5.4	(1,1,-4)
39.69	2.2710	28.0	(0,3,-3)
40.40	2.2327	23.1	(2,1,-3)

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Energy Properties

Formation Energy/atom

-2.47336

eV/atom

Energy/atom

-8.00640

eV/atom

Energy above Hull

0.0380

eV/atom

Uncorrected Energy

-7.3671

eV/atom

Volume/atom

10.88

Å³

c/a Ratio

1.7748

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.076190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.514

Element Family

Metalloid-Nonmetal

Solute Fraction

0.486

Interstitial Fraction

0.171

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2246

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1816

J/mol·K

Ω Parameter

0.6325

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.331%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9874

smaller = more stable mixing

VEC

3.914

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.171

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8834

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabznkp aaaeawzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849333

Reference Citation

The crystal structure and related material properties of Li5Mn6(BO3)6 were obtained from the Materials Project database (MP-ID: mp-849333, 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_Li5Mn6(BO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26762200
_cell_length_b   8.29569705
_cell_length_c   9.34902929
_cell_angle_alpha   103.62365614
_cell_angle_beta   105.78068321
_cell_angle_gamma   90.95860994
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn6(BO3)6
_chemical_formula_sum   'Li5 Mn6 B6 O18'
_cell_volume   380.65181589
_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  0.98143500  0.36828900  0.29053000  1.0
  Li  Li1  1  0.33232100  0.95838400  0.36051400  1.0
  Li  Li2  1  0.66739900  0.04172300  0.64019800  1.0
  Li  Li3  1  0.00074600  0.62300300  0.69468400  1.0
  Li  Li4  1  0.33000400  0.70463300  0.97142300  1.0
  Mn  Mn5  1  0.77963400  0.02971500  0.20778100  1.0
  Mn  Mn6  1  0.87565400  0.63001800  0.11569900  1.0
  Mn  Mn7  1  0.54937900  0.30405000  0.45020100  1.0
  Mn  Mn8  1  0.44020300  0.69288400  0.54228600  1.0
  Mn  Mn9  1  0.12324500  0.35658700  0.89098100  1.0
  Mn  Mn10  1  0.22736600  0.97387600  0.78894500  1.0
  B  B11  1  0.22956500  0.14476700  0.11137200  1.0
  B  B12  1  0.44016700  0.51842900  0.22616500  1.0
  B  B13  1  0.10640900  0.18336900  0.55704800  1.0
  B  B14  1  0.88973900  0.81612900  0.44118300  1.0
  B  B15  1  0.56481000  0.49159800  0.77785400  1.0
  B  B16  1  0.77599200  0.84829000  0.88840600  1.0
  O  O17  1  0.98127600  0.17446100  0.12195600  1.0
  O  O18  1  0.68958900  0.81891700  0.01090700  1.0
  O  O19  1  0.25992300  0.56423800  0.10427800  1.0
  O  O20  1  0.41415400  0.09559100  0.22990600  1.0
  O  O21  1  0.70055800  0.50728300  0.23476500  1.0
  O  O22  1  0.34190600  0.48242800  0.34201100  1.0
  O  O23  1  0.92598300  0.23278800  0.43835500  1.0
  O  O24  1  0.97485600  0.84261800  0.31718600  1.0
  O  O25  1  0.35929600  0.15186700  0.54959400  1.0
  O  O26  1  0.63743500  0.84799100  0.44956200  1.0
  O  O27  1  0.02242100  0.15582900  0.68050900  1.0
  O  O28  1  0.07149400  0.76984100  0.56168400  1.0
  O  O29  1  0.63895000  0.51405700  0.64953700  1.0
  O  O30  1  0.30957600  0.51174400  0.78613100  1.0
  O  O31  1  0.59530900  0.89708700  0.77000200  1.0
  O  O32  1  0.76390400  0.45928000  0.89710400  1.0
  O  O33  1  0.30484600  0.17064400  0.98640400  1.0
  O  O34  1  0.02954300  0.81867300  0.88227000  1.0

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