Li5Mn6(BO3)6

High-Entropy Materials HEA

MP-ID: mp-849548 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li5Mn6(BO3)6

MP-ID

mp-849548

Elements

Sites

Density

3.1516

g/cm³

Volume

755.77

Å³

Cell a

10.4185

Cell b

10.4185

Cell c

8.2940

α Angle

66.81

β Angle

66.81

γ Angle

75.48

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	7.1925	5.5	(0,0,1)
12.37	7.1539	5.0	(1,1,1)
12.39	7.1450	4.9	(1,1,0)
21.43	4.1469	93.9	(1,1,2)
21.46	4.1416	98.8	(1,1,-1)
21.57	4.1195	100.0	(2,2,1)
24.76	3.5963	7.8	(0,0,2)
24.89	3.5770	4.1	(2,2,2)
24.92	3.5725	4.3	(2,2,0)
27.98	3.1884	22.4	(2,-2,0)
30.67	2.9148	14.2	(2,-2,1)
30.70	2.9122	17.3	(3,-1,1)
30.71	2.9116	17.5	(3,-1,0)
32.96	2.7174	7.1	(1,1,3)
32.99	2.7149	9.7	(1,1,-2)
33.04	2.7111	11.0	(2,2,3)
33.09	2.7072	6.3	(2,2,-1)
33.20	2.6984	5.4	(3,3,2)
33.22	2.6969	7.9	(3,3,1)
35.52	2.5276	69.9	(3,-1,2)
35.53	2.5264	70.9	(3,-1,-1)
35.61	2.5214	74.3	(4,0,1)
37.51	2.3975	26.9	(0,0,3)
37.71	2.3858	11.2	(2,-2,2)

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Energy Properties

Formation Energy/atom

-2.47018

eV/atom

Energy/atom

-8.00322

eV/atom

Energy above Hull

0.0411

eV/atom

Uncorrected Energy

-7.3640

eV/atom

Volume/atom

10.80

Å³

c/a Ratio

0.7961

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

58.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.076750

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)

aaaedhsl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849548

Reference Citation

The crystal structure and related material properties of Li5Mn6(BO3)6 were obtained from the Materials Project database (MP-ID: mp-849548, 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   10.41850390
_cell_length_b   10.41850390
_cell_length_c   8.29394655
_cell_angle_alpha   66.80941447
_cell_angle_beta   66.80941447
_cell_angle_gamma   75.47693656
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn6(BO3)6
_chemical_formula_sum   'Li10 Mn12 B12 O36'
_cell_volume   755.76779235
_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  0.48699100  0.98185600  0.29780300  1.0
  Li  Li1  1  0.02497400  0.02497400  0.98219800  1.0
  Li  Li2  1  0.27370900  0.77509600  0.98392800  1.0
  Li  Li3  1  0.98185600  0.48699100  0.29780300  1.0
  Li  Li4  1  0.73549300  0.73549300  0.29749600  1.0
  Li  Li5  1  0.11566500  0.61622700  0.71973900  1.0
  Li  Li6  1  0.61622700  0.11566500  0.71973900  1.0
  Li  Li7  1  0.36632400  0.36632400  0.71283300  1.0
  Li  Li8  1  0.52567000  0.52567000  0.97626800  1.0
  Li  Li9  1  0.77509600  0.27370900  0.98392800  1.0
  Mn  Mn10  1  0.56780400  0.81563800  0.00299200  1.0
  Mn  Mn11  1  0.06899700  0.31769300  0.01877400  1.0
  Mn  Mn12  1  0.31769300  0.06899700  0.01877400  1.0
  Mn  Mn13  1  0.00533000  0.75610000  0.37392700  1.0
  Mn  Mn14  1  0.17575300  0.93050900  0.62925500  1.0
  Mn  Mn15  1  0.81563800  0.56780400  0.00299200  1.0
  Mn  Mn16  1  0.25186200  0.49865600  0.35744000  1.0
  Mn  Mn17  1  0.49865600  0.25186200  0.35744000  1.0
  Mn  Mn18  1  0.75610000  0.00533000  0.37392700  1.0
  Mn  Mn19  1  0.93050900  0.17575300  0.62925500  1.0
  Mn  Mn20  1  0.42975800  0.68056900  0.62150800  1.0
  Mn  Mn21  1  0.68056900  0.42975800  0.62150800  1.0
  B  B22  1  0.04316900  0.04316900  0.33246800  1.0
  B  B23  1  0.28880300  0.79288900  0.33404300  1.0
  B  B24  1  0.00362500  0.74478700  0.00985900  1.0
  B  B25  1  0.74478700  0.00362500  0.00985900  1.0
  B  B26  1  0.54097100  0.54097100  0.32600700  1.0
  B  B27  1  0.79288900  0.28880300  0.33404300  1.0
  B  B28  1  0.45541600  0.95852100  0.66903600  1.0
  B  B29  1  0.20490300  0.20490300  0.67807400  1.0
  B  B30  1  0.70715200  0.70715200  0.65975000  1.0
  B  B31  1  0.25037100  0.50865800  0.99018800  1.0
  B  B32  1  0.50865800  0.25037100  0.99018800  1.0
  B  B33  1  0.95852100  0.45541600  0.66903600  1.0
  O  O34  1  0.13829600  0.13829600  0.21432200  1.0
  O  O35  1  0.38898400  0.88544100  0.22090600  1.0
  O  O36  1  0.18282200  0.46652100  0.17875300  1.0
  O  O37  1  0.46652100  0.18282200  0.17875300  1.0
  O  O38  1  0.69843400  0.94203600  0.20398400  1.0
  O  O39  1  0.00611300  0.00611300  0.52310700  1.0
  O  O40  1  0.24698200  0.75525300  0.52727400  1.0
  O  O41  1  0.48339400  0.48339400  0.24720800  1.0
  O  O42  1  0.98168500  0.98168500  0.25979800  1.0
  O  O43  1  0.40000400  0.90565400  0.58334600  1.0
  O  O44  1  0.22860600  0.73639400  0.25689300  1.0
  O  O45  1  0.73639400  0.22860600  0.25689300  1.0
  O  O46  1  0.14086500  0.14086500  0.61676900  1.0
  O  O47  1  0.80334300  0.80334300  0.54169700  1.0
  O  O48  1  0.88544100  0.38898400  0.22090600  1.0
  O  O49  1  0.63810500  0.63810500  0.21372100  1.0
  O  O50  1  0.30099400  0.30099400  0.55712200  1.0
  O  O51  1  0.05273200  0.55600500  0.55935400  1.0
  O  O52  1  0.55600500  0.05273200  0.55935400  1.0
  O  O53  1  0.09833600  0.84578100  0.92287100  1.0
  O  O54  1  0.94203600  0.69843400  0.20398400  1.0
  O  O55  1  0.50100300  0.50100300  0.51880400  1.0
  O  O56  1  0.75525300  0.24698200  0.52727400  1.0
  O  O57  1  0.41257900  0.91912800  0.86099500  1.0
  O  O58  1  0.17035600  0.17035600  0.86874000  1.0
  O  O59  1  0.21716400  0.46219600  0.87566400  1.0
  O  O60  1  0.46219600  0.21716400  0.87566400  1.0
  O  O61  1  0.68919600  0.97299700  0.90568600  1.0
  O  O62  1  0.65073100  0.65073100  0.57893200  1.0
  O  O63  1  0.90565400  0.40000400  0.58334600  1.0
  O  O64  1  0.35255400  0.60195800  0.90936100  1.0
  O  O65  1  0.60195800  0.35255400  0.90936100  1.0
  O  O66  1  0.84578100  0.09833600  0.92287100  1.0
  O  O67  1  0.66739600  0.66739600  0.85114500  1.0
  O  O68  1  0.91912800  0.41257900  0.86099500  1.0
  O  O69  1  0.97299700  0.68919600  0.90568600  1.0

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