Li5Mn6(BO3)6

High-Entropy Materials HEA

MP-ID: mp-849498 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li5Mn6(BO3)6

MP-ID

mp-849498

Elements

Sites

Density

3.1519

g/cm³

Volume

755.68

Å³

Cell a

8.8595

Cell b

8.8595

Cell c

14.3529

α Angle

89.53

β Angle

89.53

γ Angle

42.13

Space Group

Point Group

Crystal System

Monoclinic

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
12.31	7.1909	5.2	(1,1,1)
12.33	7.1762	5.4	(0,0,2)
12.40	7.1369	5.2	(1,1,-1)
21.38	4.1565	90.9	(1,1,3)
21.50	4.1336	95.2	(2,2,0)
21.54	4.1252	100.0	(1,1,-3)
24.76	3.5954	7.2	(2,2,2)
24.81	3.5881	8.1	(0,0,4)
24.95	3.5685	2.3	(2,2,-2)
28.02	3.1843	22.5	(1,-1,0)
30.71	2.9116	14.1	(2,0,1)
30.72	2.9106	15.0	(1,-1,2)
30.75	2.9080	20.3	(2,0,-1)
32.91	2.7214	12.9	(2,2,4)
32.94	2.7190	7.6	(1,1,5)
33.05	2.7107	6.8	(3,3,1)
33.13	2.7044	7.8	(1,1,-5)
33.16	2.7019	8.8	(3,3,-1)
33.21	2.6981	5.1	(2,2,-4)
35.51	2.5278	67.4	(2,0,3)
35.59	2.5226	71.8	(3,1,0)
35.62	2.5207	72.9	(2,0,-3)
37.52	2.3970	25.2	(3,3,3)
37.60	2.3921	28.8	(0,0,6)

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Energy Properties

Formation Energy/atom

-2.46937

eV/atom

Energy/atom

-8.00241

eV/atom

Energy above Hull

0.0420

eV/atom

Uncorrected Energy

-7.3632

eV/atom

Volume/atom

10.80

Å³

c/a Ratio

1.6201

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

58.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.076760

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)

aaabwvcg aaaedknk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849498

Reference Citation

The crystal structure and related material properties of Li5Mn6(BO3)6 were obtained from the Materials Project database (MP-ID: mp-849498, 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   8.85952446
_cell_length_b   8.85952446
_cell_length_c   14.35294023
_cell_angle_alpha   89.53438985
_cell_angle_beta   89.53438985
_cell_angle_gamma   42.12875520
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn6(BO3)6
_chemical_formula_sum   'Li10 Mn12 B12 O36'
_cell_volume   755.67939539
_cell_formula_units_Z   2
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  0.89496200  0.89496200  0.99201700  1.0
  Li  Li1  1  0.39510300  0.39510300  0.99096100  1.0
  Li  Li2  1  0.42116000  0.42116000  0.35965900  1.0
  Li  Li3  1  0.43420900  0.43420900  0.64982600  1.0
  Li  Li4  1  0.93435800  0.93435800  0.64936400  1.0
  Li  Li5  1  0.14469600  0.14469600  0.49217400  1.0
  Li  Li6  1  0.64537600  0.64537600  0.49084600  1.0
  Li  Li7  1  0.17112400  0.17112400  0.85966800  1.0
  Li  Li8  1  0.18405400  0.18405400  0.14851400  1.0
  Li  Li9  1  0.68451400  0.68451400  0.15091100  1.0
  Mn  Mn10  1  0.06662000  0.57081800  0.50113000  1.0
  Mn  Mn11  1  0.57081800  0.06662000  0.50113000  1.0
  Mn  Mn12  1  0.07981300  0.58628400  0.81509700  1.0
  Mn  Mn13  1  0.58628400  0.07981300  0.81509700  1.0
  Mn  Mn14  1  0.60051700  0.09494600  0.18398900  1.0
  Mn  Mn15  1  0.09494600  0.60051700  0.18398900  1.0
  Mn  Mn16  1  0.32104700  0.81655000  0.00126400  1.0
  Mn  Mn17  1  0.81655000  0.32104700  0.00126400  1.0
  Mn  Mn18  1  0.32960700  0.83627400  0.31521900  1.0
  Mn  Mn19  1  0.83627400  0.32960700  0.31521900  1.0
  Mn  Mn20  1  0.34991800  0.84570700  0.68401000  1.0
  Mn  Mn21  1  0.84570700  0.34991800  0.68401000  1.0
  B  B22  1  0.00529200  0.49649100  0.00226300  1.0
  B  B23  1  0.49649100  0.00529200  0.00226300  1.0
  B  B24  1  0.24940000  0.24940000  0.33339400  1.0
  B  B25  1  0.74635000  0.74635000  0.33162200  1.0
  B  B26  1  0.24988900  0.24988900  0.66574700  1.0
  B  B27  1  0.75229100  0.75229100  0.66412500  1.0
  B  B28  1  0.25510800  0.74669400  0.50233000  1.0
  B  B29  1  0.74669400  0.25510800  0.50233000  1.0
  B  B30  1  0.00236600  0.00236600  0.16403900  1.0
  B  B31  1  0.49969900  0.49969900  0.16566800  1.0
  B  B32  1  0.99910300  0.99910300  0.83328100  1.0
  B  B33  1  0.49670100  0.49670100  0.83173300  1.0
  O  O34  1  0.75525600  0.75525600  0.42768700  1.0
  O  O35  1  0.25540000  0.25540000  0.42989300  1.0
  O  O36  1  0.76169900  0.76169900  0.75929600  1.0
  O  O37  1  0.25689300  0.25689300  0.76248000  1.0
  O  O38  1  0.31800400  0.31800400  0.60884100  1.0
  O  O39  1  0.82004900  0.82004900  0.60509900  1.0
  O  O40  1  0.31979100  0.31979100  0.27939000  1.0
  O  O41  1  0.81216800  0.81216800  0.27188000  1.0
  O  O42  1  0.07764800  0.57826000  0.96078200  1.0
  O  O43  1  0.57826000  0.07764800  0.96078200  1.0
  O  O44  1  0.42247000  0.42247000  0.12656100  1.0
  O  O45  1  0.92450300  0.92450300  0.12623300  1.0
  O  O46  1  0.41924800  0.41924800  0.79408400  1.0
  O  O47  1  0.92419700  0.92419700  0.79065900  1.0
  O  O48  1  0.20236200  0.66395100  0.44842000  1.0
  O  O49  1  0.66395100  0.20236200  0.44842000  1.0
  O  O50  1  0.74662300  0.24216800  0.59979000  1.0
  O  O51  1  0.24216800  0.74662300  0.59979000  1.0
  O  O52  1  0.50596000  0.50596000  0.92798100  1.0
  O  O53  1  0.00475600  0.00475600  0.92956200  1.0
  O  O54  1  0.01181400  0.01181400  0.25933400  1.0
  O  O55  1  0.50677800  0.50677800  0.26225200  1.0
  O  O56  1  0.06985200  0.06985200  0.10506000  1.0
  O  O57  1  0.56810900  0.56810900  0.10871200  1.0
  O  O58  1  0.06967200  0.06967200  0.77948400  1.0
  O  O59  1  0.56220100  0.56220100  0.77164900  1.0
  O  O60  1  0.32771400  0.82824600  0.46084400  1.0
  O  O61  1  0.82824600  0.32771400  0.46084400  1.0
  O  O62  1  0.17243800  0.17243800  0.62699300  1.0
  O  O63  1  0.67459600  0.67459600  0.62592400  1.0
  O  O64  1  0.17441400  0.17441400  0.29115300  1.0
  O  O65  1  0.66901300  0.66901300  0.29352700  1.0
  O  O66  1  0.95171100  0.41454300  0.94829600  1.0
  O  O67  1  0.41454300  0.95171100  0.94829600  1.0
  O  O68  1  0.49552800  0.99310800  0.09973200  1.0
  O  O69  1  0.99310800  0.49552800  0.09973200  1.0

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