Li5Mn6(BO3)6

High-Entropy Materials HEA

MP-ID: mp-781670 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5Mn6(BO3)6

MP-ID

mp-781670

Elements

Sites

Density

3.1380

g/cm³

Volume

379.51

Å³

Cell a

5.2997

Cell b

7.9321

Cell c

9.6023

α Angle

103.77

β Angle

104.50

γ Angle

87.40

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	5.2829	1.6	(0,1,1)
19.95	4.4512	13.7	(1,1,-1)
20.32	4.3702	92.3	(0,1,-2)
20.66	4.3001	25.3	(1,-1,0)
21.93	4.0524	45.2	(1,0,1)
22.79	3.9025	73.1	(1,0,-2)
22.88	3.8870	13.1	(0,2,-1)
29.20	3.0579	16.5	(1,2,0)
29.66	3.0124	1.1	(0,0,3)
30.84	2.8997	16.6	(1,-2,-1)
33.89	2.6452	32.0	(2,0,-1)
33.94	2.6415	100.0	(0,2,2)
34.11	2.6282	32.8	(1,2,-3)
34.41	2.6063	27.0	(1,-2,2)
34.94	2.5677	4.8	(0,3,0)
35.04	2.5606	1.0	(1,-1,-3)
37.11	2.4227	9.5	(2,1,0)
37.74	2.3834	24.2	(1,-1,3)
38.10	2.3621	4.1	(1,3,-2)
38.40	2.3443	4.6	(1,1,-4)
38.96	2.3117	1.6	(2,-1,-2)
39.28	2.2938	5.3	(1,-3,1)
39.71	2.2697	28.4	(2,-1,1)
40.47	2.2291	22.7	(0,3,-3)

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Energy Properties

Formation Energy/atom

-2.47359

eV/atom

Energy/atom

-8.00663

eV/atom

Energy above Hull

0.0377

eV/atom

Uncorrected Energy

-7.3674

eV/atom

Volume/atom

10.84

Å³

c/a Ratio

1.8119

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.076420

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)

aaadrtti aaaeammy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781670

Reference Citation

The crystal structure and related material properties of Li5Mn6(BO3)6 were obtained from the Materials Project database (MP-ID: mp-781670, 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

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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   5.29968100
_cell_length_b   7.93205847
_cell_length_c   9.60229628
_cell_angle_alpha   103.77191189
_cell_angle_beta   104.50270578
_cell_angle_gamma   87.40080170
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn6(BO3)6
_chemical_formula_sum   'Li5 Mn6 B6 O18'
_cell_volume   379.51465805
_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  0.47208900  0.23478700  0.08365500  1.0
  Li  Li1  1  0.87572000  0.08211400  0.57411200  1.0
  Li  Li2  1  0.19234300  0.43199700  0.24656000  1.0
  Li  Li3  1  0.80532700  0.57089600  0.75220100  1.0
  Li  Li4  1  0.52309100  0.76312300  0.91417300  1.0
  Mn  Mn5  1  0.77095700  0.36394900  0.38673300  1.0
  Mn  Mn6  1  0.43267600  0.03443300  0.71173400  1.0
  Mn  Mn7  1  0.89382800  0.29664800  0.94037900  1.0
  Mn  Mn8  1  0.09997500  0.70672900  0.05929300  1.0
  Mn  Mn9  1  0.56069900  0.95777900  0.28651100  1.0
  Mn  Mn10  1  0.22264700  0.63195300  0.60619800  1.0
  B  B11  1  0.01533300  0.08797700  0.17339900  1.0
  B  B12  1  0.65146700  0.58113900  0.15861400  1.0
  B  B13  1  0.31907300  0.25116900  0.49299500  1.0
  B  B14  1  0.68492600  0.74964100  0.51514200  1.0
  B  B15  1  0.34694500  0.41828400  0.83994900  1.0
  B  B16  1  0.98148400  0.91382200  0.82314100  1.0
  O  O17  1  0.77010800  0.12442500  0.20333300  1.0
  O  O18  1  0.12636900  0.19500600  0.10920200  1.0
  O  O19  1  0.84900700  0.05388100  0.77330100  1.0
  O  O20  1  0.89466300  0.53892600  0.13028500  1.0
  O  O21  1  0.56104400  0.19954500  0.46259100  1.0
  O  O22  1  0.53350500  0.47901400  0.22255700  1.0
  O  O23  1  0.20379200  0.17043000  0.57154100  1.0
  O  O24  1  0.51963600  0.72316500  0.11177400  1.0
  O  O25  1  0.19136500  0.39094900  0.43845100  1.0
  O  O26  1  0.81535700  0.60272300  0.55689500  1.0
  O  O27  1  0.47823900  0.27548900  0.88739000  1.0
  O  O28  1  0.79265900  0.84613800  0.44482600  1.0
  O  O29  1  0.46508800  0.52064700  0.77632900  1.0
  O  O30  1  0.45519200  0.79509800  0.55821200  1.0
  O  O31  1  0.10405300  0.46264800  0.86924200  1.0
  O  O32  1  0.15561700  0.94801400  0.21242000  1.0
  O  O33  1  0.86419600  0.81317400  0.88863600  1.0
  O  O34  1  0.22718300  0.87371800  0.79730900  1.0

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