Li5Mn6(BO3)6

High-Entropy Materials HEA

MP-ID: mp-780419 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5Mn6(BO3)6

MP-ID

mp-780419

Elements

Sites

Density

3.1329

g/cm³

Volume

380.13

Å³

Cell a

5.2695

Cell b

5.9449

Cell c

12.3757

α Angle

91.41

β Angle

101.24

γ Angle

90.09

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	5.2843	1.5	(0,1,1)
19.94	4.4524	12.9	(1,0,1)
20.28	4.3782	92.8	(1,0,-2)
20.65	4.3007	24.4	(0,1,-2)
21.97	4.0448	45.6	(0,0,3)
22.73	3.9125	71.9	(1,-1,0)
22.85	3.8913	13.2	(1,1,-1)
29.24	3.0545	16.2	(1,1,2)
29.62	3.0162	1.2	(1,-1,-3)
30.80	2.9034	17.2	(0,2,-1)
33.90	2.6446	33.2	(1,-1,3)
33.93	2.6422	100.0	(0,2,2)
34.03	2.6343	32.3	(2,0,-1)
34.40	2.6070	26.2	(1,1,-4)
34.93	2.5689	4.7	(1,2,0)
37.18	2.4185	9.1	(1,0,4)
37.75	2.3827	24.0	(1,0,-5)
38.06	2.3642	3.9	(2,1,0)
38.28	2.3510	4.8	(2,-1,-2)
38.91	2.3149	1.5	(1,-2,2)
39.25	2.2956	5.3	(1,2,-3)
39.76	2.2671	27.9	(0,1,-5)
40.40	2.2327	23.0	(2,1,-3)
40.52	2.2262	39.1	(2,0,2)

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Energy Properties

Formation Energy/atom

-2.47347

eV/atom

Energy/atom

-8.00651

eV/atom

Energy above Hull

0.0378

eV/atom

Uncorrected Energy

-7.3673

eV/atom

Volume/atom

10.86

Å³

c/a Ratio

2.3486

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.076290

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)

aaabzmrn aaaeaxuo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780419

Reference Citation

The crystal structure and related material properties of Li5Mn6(BO3)6 were obtained from the Materials Project database (MP-ID: mp-780419, 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   5.26948400
_cell_length_b   5.94490415
_cell_length_c   12.37565703
_cell_angle_alpha   91.41497578
_cell_angle_beta   101.23596694
_cell_angle_gamma   90.08883161
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn6(BO3)6
_chemical_formula_sum   'Li5 Mn6 B6 O18'
_cell_volume   380.13223965
_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  0.89658700  0.19574700  0.47869600  1.0
  Li  Li1  1  0.77317800  0.46913200  0.85344800  1.0
  Li  Li2  1  0.23492900  0.51481800  0.14909000  1.0
  Li  Li3  1  0.10632300  0.79982600  0.51597400  1.0
  Li  Li4  1  0.55956900  0.86294600  0.81427500  1.0
  Mn  Mn5  1  0.03028800  0.04167000  0.72013900  1.0
  Mn  Mn6  1  0.30172400  0.28651600  0.95251000  1.0
  Mn  Mn7  1  0.37513300  0.36213800  0.38087600  1.0
  Mn  Mn8  1  0.63784400  0.62283400  0.61364900  1.0
  Mn  Mn9  1  0.69503200  0.70756600  0.05328200  1.0
  Mn  Mn10  1  0.96084800  0.97158100  0.27306500  1.0
  B  B11  1  0.47067900  0.13362200  0.60241300  1.0
  B  B12  1  0.85596800  0.19809300  0.06023400  1.0
  B  B13  1  0.80933400  0.47852600  0.27086900  1.0
  B  B14  1  0.19674300  0.53042100  0.73092200  1.0
  B  B15  1  0.13856200  0.79899500  0.93674600  1.0
  B  B16  1  0.52563200  0.86330900  0.39990800  1.0
  O  O17  1  0.35496500  0.01595500  0.34139700  1.0
  O  O18  1  0.74679100  0.03758600  0.11706500  1.0
  O  O19  1  0.20453400  0.11666600  0.58522100  1.0
  O  O20  1  0.11771200  0.22241400  0.07745200  1.0
  O  O21  1  0.58959300  0.28329000  0.54148300  1.0
  O  O22  1  0.96437900  0.33052600  0.34148100  1.0
  O  O23  1  0.69550200  0.34322100  0.98872800  1.0
  O  O24  1  0.07987800  0.38143200  0.79274800  1.0
  O  O25  1  0.54548600  0.48061700  0.25949800  1.0
  O  O26  1  0.46267000  0.54811600  0.74771800  1.0
  O  O27  1  0.92946900  0.62455800  0.20847400  1.0
  O  O28  1  0.29555500  0.65793700  0.00930300  1.0
  O  O29  1  0.04032400  0.66775400  0.65519900  1.0
  O  O30  1  0.41418000  0.69480600  0.45550500  1.0
  O  O31  1  0.87248300  0.78223300  0.91808300  1.0
  O  O32  1  0.78987100  0.88524600  0.41288800  1.0
  O  O33  1  0.25588700  0.95228700  0.87646500  1.0
  O  O34  1  0.62676800  0.99455400  0.67677300  1.0

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