Li5Mn6(BO3)6

High-Entropy Materials HEA

MP-ID: mp-831270 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li5Mn6(BO3)6

MP-ID

mp-831270

Elements

Sites

Density

3.1522

g/cm³

Volume

755.62

Å³

Cell a

14.5851

Cell b

14.5851

Cell c

8.3343

α Angle

89.85

β Angle

89.85

γ Angle

25.23

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
12.29	7.2006	5.4	(1,1,1)
12.32	7.1834	4.7	(1,1,-1)
12.44	7.1165	4.6	(2,2,0)
21.32	4.1671	90.0	(0,0,2)
21.53	4.1280	93.5	(3,3,1)
21.58	4.1182	100.0	(3,3,-1)
24.73	3.6003	7.0	(2,2,2)
24.79	3.5917	7.6	(2,2,-2)
25.03	3.5583	1.6	(4,4,0)
28.01	3.1850	22.1	(1,-1,0)
30.69	2.9128	13.6	(2,0,1)
30.71	2.9116	15.1	(2,0,-1)
30.76	2.9071	21.3	(3,1,0)
32.83	2.7280	13.2	(1,1,3)
32.86	2.7252	7.8	(1,1,-3)
33.06	2.7097	7.0	(4,4,2)
33.15	2.7023	6.9	(4,4,-2)
33.23	2.6961	8.6	(5,5,1)
33.29	2.6916	4.3	(5,5,-1)
35.47	2.5305	64.9	(1,-1,2)
35.60	2.5217	70.5	(4,2,1)
35.64	2.5194	72.4	(4,2,-1)
37.47	2.4002	23.8	(3,3,3)
37.56	2.3945	28.5	(3,3,-3)

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Energy Properties

Formation Energy/atom

-2.46959

eV/atom

Energy/atom

-8.00263

eV/atom

Energy above Hull

0.0417

eV/atom

Uncorrected Energy

-7.3634

eV/atom

Volume/atom

10.79

Å³

c/a Ratio

0.5714

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

58.0005

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)

aaabvpon aaaednwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-831270

Reference Citation

The crystal structure and related material properties of Li5Mn6(BO3)6 were obtained from the Materials Project database (MP-ID: mp-831270, 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   14.58509880
_cell_length_b   14.58509880
_cell_length_c   8.33426750
_cell_angle_alpha   89.84628098
_cell_angle_beta   89.84628098
_cell_angle_gamma   25.22694034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn6(BO3)6
_chemical_formula_sum   'Li10 Mn12 B12 O36'
_cell_volume   755.61882910
_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  0.74525800  0.74525800  0.71143300  1.0
  Li  Li1  1  0.92939500  0.92939500  0.66394600  1.0
  Li  Li2  1  0.42966300  0.42966300  0.65746100  1.0
  Li  Li3  1  0.07529100  0.07529100  0.63140900  1.0
  Li  Li4  1  0.57512500  0.57512500  0.63354500  1.0
  Li  Li5  1  0.49522100  0.49522100  0.21242800  1.0
  Li  Li6  1  0.17985300  0.17985300  0.16201000  1.0
  Li  Li7  1  0.67908900  0.67908900  0.15865300  1.0
  Li  Li8  1  0.32482000  0.32482000  0.13403100  1.0
  Li  Li9  1  0.82554000  0.82554000  0.13106900  1.0
  Mn  Mn10  1  0.25099900  0.75547300  0.87449700  1.0
  Mn  Mn11  1  0.75547300  0.25099900  0.87449700  1.0
  Mn  Mn12  1  0.40745000  0.91162400  0.81919600  1.0
  Mn  Mn13  1  0.91162400  0.40745000  0.81919600  1.0
  Mn  Mn14  1  0.58220000  0.09060300  0.80593200  1.0
  Mn  Mn15  1  0.09060300  0.58220000  0.80593200  1.0
  Mn  Mn16  1  0.00510900  0.50145700  0.37441500  1.0
  Mn  Mn17  1  0.50145700  0.00510900  0.37441500  1.0
  Mn  Mn18  1  0.15687000  0.66214600  0.31953700  1.0
  Mn  Mn19  1  0.66214600  0.15687000  0.31953700  1.0
  Mn  Mn20  1  0.33308300  0.83933600  0.30524300  1.0
  Mn  Mn21  1  0.83933600  0.33308300  0.30524300  1.0
  B  B22  1  0.58353300  0.58353300  0.99834000  1.0
  B  B23  1  0.08555600  0.08555600  0.99545700  1.0
  B  B24  1  0.41620500  0.41620500  0.99808800  1.0
  B  B25  1  0.91473500  0.91473500  0.99152700  1.0
  B  B26  1  0.74482400  0.25537700  0.50754200  1.0
  B  B27  1  0.25537700  0.74482400  0.50754200  1.0
  B  B28  1  0.66555600  0.66555600  0.49713900  1.0
  B  B29  1  0.83348900  0.83348900  0.49703200  1.0
  B  B30  1  0.33557600  0.33557600  0.49719100  1.0
  B  B31  1  0.16532100  0.16532100  0.49194900  1.0
  B  B32  1  0.50557200  0.99452500  0.00765600  1.0
  B  B33  1  0.99452500  0.50557200  0.00765600  1.0
  O  O34  1  0.46518500  0.46518500  0.98874100  1.0
  O  O35  1  0.63184300  0.63184300  0.98062200  1.0
  O  O36  1  0.13434500  0.13434500  0.97576800  1.0
  O  O37  1  0.96250000  0.96250000  0.96238400  1.0
  O  O38  1  0.55442800  0.55442800  0.86311200  1.0
  O  O39  1  0.05624800  0.05624800  0.86055700  1.0
  O  O40  1  0.88443400  0.88443400  0.86074200  1.0
  O  O41  1  0.95999600  0.50000400  0.85848200  1.0
  O  O42  1  0.50000400  0.95999600  0.85848200  1.0
  O  O43  1  0.38933100  0.38933100  0.85999300  1.0
  O  O44  1  0.64536700  0.64536700  0.64938100  1.0
  O  O45  1  0.31618300  0.31618300  0.64885700  1.0
  O  O46  1  0.81234500  0.81234500  0.64773900  1.0
  O  O47  1  0.14654900  0.14654900  0.64554500  1.0
  O  O48  1  0.72246700  0.22203900  0.64604700  1.0
  O  O49  1  0.22203900  0.72246700  0.64604700  1.0
  O  O50  1  0.79803600  0.30020300  0.52213800  1.0
  O  O51  1  0.30020300  0.79803600  0.52213800  1.0
  O  O52  1  0.71451300  0.71451300  0.48604800  1.0
  O  O53  1  0.88203400  0.88203400  0.48007400  1.0
  O  O54  1  0.38411600  0.38411600  0.47579700  1.0
  O  O55  1  0.21319000  0.21319000  0.46455500  1.0
  O  O56  1  0.30585500  0.30585500  0.36332700  1.0
  O  O57  1  0.80467700  0.80467700  0.36085600  1.0
  O  O58  1  0.63793000  0.63793000  0.36066400  1.0
  O  O59  1  0.13571400  0.13571400  0.35951900  1.0
  O  O60  1  0.71157300  0.24849900  0.35828000  1.0
  O  O61  1  0.24849900  0.71157300  0.35828000  1.0
  O  O62  1  0.56264900  0.56264900  0.15032100  1.0
  O  O63  1  0.06569000  0.06569000  0.14594300  1.0
  O  O64  1  0.39522700  0.39522700  0.14848400  1.0
  O  O65  1  0.89663100  0.89663100  0.14661100  1.0
  O  O66  1  0.47275900  0.97162700  0.14622400  1.0
  O  O67  1  0.97162700  0.47275900  0.14622400  1.0
  O  O68  1  0.04967300  0.54842800  0.02241900  1.0
  O  O69  1  0.54842800  0.04967200  0.02241900  1.0

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