Li5Mn6(BO3)6

High-Entropy Materials HEA

MP-ID: mp-781617 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5Mn6(BO3)6

MP-ID

mp-781617

Elements

Sites

Density

3.1283

g/cm³

Volume

380.70

Å³

Cell a

5.9426

Cell b

8.2914

Cell c

9.0675

α Angle

112.19

β Angle

102.76

γ Angle

102.46

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
16.77	5.2873	1.7	(1,-1,0)
19.98	4.4450	14.4	(0,1,1)
20.21	4.3947	93.1	(0,1,-2)
20.67	4.2972	25.2	(1,1,-1)
21.96	4.0477	45.8	(0,2,-1)
22.65	3.9265	72.0	(1,0,1)
22.92	3.8803	13.6	(1,0,-2)
29.34	3.0443	15.9	(1,-2,-1)
30.82	2.9011	16.9	(2,0,-1)
33.91	2.6436	100.0	(2,-2,0)
33.91	2.6434	31.6	(1,2,0)
33.99	2.6376	33.1	(0,0,3)
34.38	2.6082	25.6	(1,2,-3)
34.82	2.5764	1.4	(2,-1,1)
35.05	2.5599	4.6	(2,-1,-2)
37.24	2.4146	9.6	(0,3,0)
37.63	2.3904	24.4	(0,3,-3)
38.09	2.3628	4.3	(1,-1,3)
38.17	2.3577	3.1	(1,-1,-3)
38.87	2.3171	1.9	(2,1,0)
39.33	2.2910	5.2	(2,1,-3)
39.76	2.2669	26.5	(1,3,-2)
39.82	2.2635	1.0	(1,1,2)
40.40	2.2326	22.1	(1,1,-4)

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Energy Properties

Formation Energy/atom

-2.47789

eV/atom

Energy/atom

-8.01093

eV/atom

Energy above Hull

0.0334

eV/atom

Uncorrected Energy

-7.3717

eV/atom

Volume/atom

10.88

Å³

c/a Ratio

1.5259

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.076180

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 (1)

aaaeaxgz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781617

Reference Citation

The crystal structure and related material properties of Li5Mn6(BO3)6 were obtained from the Materials Project database (MP-ID: mp-781617, 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   5.94256900
_cell_length_b   8.29135288
_cell_length_c   9.06754317
_cell_angle_alpha   112.19005998
_cell_angle_beta   102.75710367
_cell_angle_gamma   102.45854545
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn6(BO3)6
_chemical_formula_sum   'Li5 Mn6 B6 O18'
_cell_volume   380.69680255
_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  0.07029000  0.38898100  0.22729100  1.0
  Li  Li1  1  0.40774300  0.72832100  0.89254300  1.0
  Li  Li2  1  0.59424800  0.27308500  0.10344600  1.0
  Li  Li3  1  0.92174000  0.61309000  0.77130100  1.0
  Li  Li4  1  0.71657800  0.05825000  0.56286700  1.0
  Mn  Mn5  1  0.21889300  0.97794000  0.77016300  1.0
  Mn  Mn6  1  0.12208600  0.36931100  0.88987400  1.0
  Mn  Mn7  1  0.44136000  0.68861900  0.53857600  1.0
  Mn  Mn8  1  0.52614600  0.28828500  0.44725800  1.0
  Mn  Mn9  1  0.89573300  0.65147000  0.13397000  1.0
  Mn  Mn10  1  0.78965000  0.03080800  0.21579000  1.0
  B  B11  1  0.09988200  0.36951600  0.55202700  1.0
  B  B12  1  0.22253800  0.96417500  0.10540700  1.0
  B  B13  1  0.45116100  0.70436400  0.22254300  1.0
  B  B14  1  0.56564900  0.30892500  0.79367500  1.0
  B  B15  1  0.78068900  0.03642400  0.87938400  1.0
  B  B16  1  0.88452700  0.61609400  0.44901300  1.0
  O  O17  1  0.15749200  0.85683500  0.93340100  1.0
  O  O18  1  0.11874200  0.74778000  0.54130400  1.0
  O  O19  1  0.07930600  0.92337700  0.19605700  1.0
  O  O20  1  0.17804100  0.48216200  0.72253900  1.0
  O  O21  1  0.23717500  0.40757500  0.45295800  1.0
  O  O22  1  0.23111600  0.55774300  0.14767500  1.0
  O  O23  1  0.56860600  0.88248500  0.79690400  1.0
  O  O24  1  0.42897200  0.26222300  0.88909000  1.0
  O  O25  1  0.54921200  0.80668700  0.39541000  1.0
  O  O26  1  0.48959400  0.19789500  0.62432800  1.0
  O  O27  1  0.57356300  0.74768700  0.12016100  1.0
  O  O28  1  0.44177500  0.11346300  0.19226300  1.0
  O  O29  1  0.78068700  0.46082000  0.87621200  1.0
  O  O30  1  0.73221600  0.58380300  0.54218600  1.0
  O  O31  1  0.81496600  0.51229800  0.27871900  1.0
  O  O32  1  0.91438800  0.08327400  0.78336500  1.0
  O  O33  1  0.87960100  0.22371500  0.46931700  1.0
  O  O34  1  0.85057300  0.14894400  0.05056300  1.0

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