Li5Mn6(BO3)6

High-Entropy Materials HEA

MP-ID: mp-849413 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li5Mn6(BO3)6

MP-ID

mp-849413

Elements

Sites

Density

3.1555

g/cm³

Volume

377.41

Å³

Cell a

8.8476

Cell b

8.8476

Cell c

8.2306

α Angle

62.83

β Angle

62.83

γ Angle

42.20

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
12.30	7.1978	5.4	(1,1,0)
12.33	7.1772	5.2	(0,0,1)
12.44	7.1131	4.8	(1,1,1)
21.34	4.1643	89.4	(1,1,-1)
21.53	4.1268	93.2	(2,2,1)
21.60	4.1151	100.0	(1,1,2)
24.74	3.5989	7.2	(2,2,0)
24.81	3.5886	8.2	(0,0,2)
25.04	3.5565	1.9	(2,2,2)
28.01	3.1854	22.2	(1,-1,0)
30.69	2.9129	13.4	(2,0,0)
30.71	2.9115	14.8	(1,-1,1)
30.76	2.9072	20.7	(2,0,1)
32.85	2.7265	13.3	(2,2,-1)
32.89	2.7231	8.0	(1,1,-2)
33.07	2.7089	6.9	(3,3,1)
33.18	2.7001	7.3	(1,1,3)
33.24	2.6952	8.9	(3,3,2)
33.31	2.6897	4.7	(2,2,3)
35.48	2.5301	64.9	(2,0,-1)
35.60	2.5216	70.8	(3,1,1)
35.64	2.5189	72.2	(2,0,2)
37.48	2.3993	23.7	(3,3,0)
37.60	2.3924	28.6	(0,0,3)

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Energy Properties

Formation Energy/atom

-2.46992

eV/atom

Energy/atom

-8.00296

eV/atom

Energy above Hull

0.0414

eV/atom

Uncorrected Energy

-7.3637

eV/atom

Volume/atom

10.78

Å³

c/a Ratio

0.9303

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.076840

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)

aaabznyg aaaeanrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849413

Reference Citation

The crystal structure and related material properties of Li5Mn6(BO3)6 were obtained from the Materials Project database (MP-ID: mp-849413, 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   8.84757138
_cell_length_b   8.84757138
_cell_length_c   8.23058553
_cell_angle_alpha   62.82799452
_cell_angle_beta   62.82799452
_cell_angle_gamma   42.20356148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn6(BO3)6
_chemical_formula_sum   'Li5 Mn6 B6 O18'
_cell_volume   377.41488756
_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  0.39082200  0.39082200  0.01527900  1.0
  Li  Li1  1  0.89120200  0.89120200  0.01957900  1.0
  Li  Li2  1  0.60209500  0.60209500  0.27731800  1.0
  Li  Li3  1  0.75926600  0.75926600  0.69922600  1.0
  Li  Li4  1  0.25947300  0.25947300  0.70051400  1.0
  Mn  Mn5  1  0.69252300  0.18864700  0.63154400  1.0
  Mn  Mn6  1  0.18864700  0.69252300  0.63154400  1.0
  Mn  Mn7  1  0.99264300  0.48631400  0.36883700  1.0
  Mn  Mn8  1  0.48631400  0.99264300  0.36883700  1.0
  Mn  Mn9  1  0.31659100  0.82092500  0.99996600  1.0
  Mn  Mn10  1  0.82092500  0.31659100  0.99996600  1.0
  B  B11  1  0.41580100  0.41580100  0.33254300  1.0
  B  B12  1  0.90949400  0.90949400  0.34021800  1.0
  B  B13  1  0.50841500  0.99919600  0.99220100  1.0
  B  B14  1  0.58216800  0.58216800  0.66837800  1.0
  B  B15  1  0.99919600  0.50841500  0.99220100  1.0
  B  B16  1  0.08430800  0.08430800  0.67503700  1.0
  O  O17  1  0.56002400  0.06020400  0.07572200  1.0
  O  O18  1  0.06020400  0.56002400  0.07572200  1.0
  O  O19  1  0.47004600  0.47004600  0.13957800  1.0
  O  O20  1  0.96815300  0.96815300  0.14918100  1.0
  O  O21  1  0.81369100  0.81369100  0.41285300  1.0
  O  O22  1  0.31999100  0.31999100  0.41694300  1.0
  O  O23  1  0.42861800  0.88962500  0.10076300  1.0
  O  O24  1  0.88962500  0.42861800  0.10076300  1.0
  O  O25  1  0.46018600  0.46018600  0.43978300  1.0
  O  O26  1  0.94367900  0.94367900  0.46410900  1.0
  O  O27  1  0.54363100  0.04734300  0.79767600  1.0
  O  O28  1  0.04734300  0.54363100  0.79767600  1.0
  O  O29  1  0.63636600  0.63636600  0.47504900  1.0
  O  O30  1  0.14088900  0.14088900  0.48484400  1.0
  O  O31  1  0.48492400  0.48492400  0.74595900  1.0
  O  O32  1  0.98750600  0.98750600  0.74974500  1.0
  O  O33  1  0.62173600  0.62173600  0.78247600  1.0
  O  O34  1  0.12220200  0.12220200  0.79402200  1.0

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