Li5Mn6(BO3)6

High-Entropy Materials HEA

MP-ID: mp-849625 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li5Mn6(BO3)6

MP-ID

mp-849625

Elements

Sites

Density

3.1501

g/cm³

Volume

756.11

Å³

Cell a

8.9066

Cell b

8.9066

Cell c

14.2838

α Angle

89.87

β Angle

89.87

γ Angle

41.86

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	7.1964	5.2	(1,1,1)
12.33	7.1808	5.4	(1,1,-1)
12.39	7.1419	5.1	(0,0,2)
21.36	4.1595	90.8	(2,2,0)
21.48	4.1368	95.3	(1,1,3)
21.53	4.1278	100.0	(1,1,-3)
24.74	3.5982	7.1	(2,2,2)
24.80	3.5904	8.2	(2,2,-2)
24.94	3.5709	2.3	(0,0,4)
28.05	3.1816	22.1	(1,-1,0)
30.73	2.9099	13.9	(2,0,1)
30.74	2.9089	14.8	(2,0,-1)
30.77	2.9063	20.1	(1,-1,2)
32.89	2.7234	12.9	(3,3,1)
32.92	2.7209	7.5	(3,3,-1)
33.02	2.7128	6.7	(2,2,4)
33.10	2.7061	7.7	(2,2,-4)
33.13	2.7040	8.8	(1,1,5)
33.18	2.6998	5.0	(1,1,-5)
35.52	2.5271	66.1	(3,1,0)
35.60	2.5220	70.7	(2,0,3)
35.63	2.5199	71.7	(2,0,-3)
37.49	2.3988	24.8	(3,3,3)
37.58	2.3936	28.4	(3,3,-3)

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Energy Properties

Formation Energy/atom

-2.46905

eV/atom

Energy/atom

-8.00209

eV/atom

Energy above Hull

0.0423

eV/atom

Uncorrected Energy

-7.3628

eV/atom

Volume/atom

10.80

Å³

c/a Ratio

1.6037

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

58.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.076710

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)

aaabwvlh aaaecjje

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849625

Reference Citation

The crystal structure and related material properties of Li5Mn6(BO3)6 were obtained from the Materials Project database (MP-ID: mp-849625, 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   8.90657301
_cell_length_b   8.90657301
_cell_length_c   14.28378686
_cell_angle_alpha   89.86587590
_cell_angle_beta   89.86587590
_cell_angle_gamma   41.85915648
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn6(BO3)6
_chemical_formula_sum   'Li10 Mn12 B12 O36'
_cell_volume   756.11100381
_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  0.39493800  0.39493800  0.00919200  1.0
  Li  Li1  1  0.42025100  0.42025100  0.64074500  1.0
  Li  Li2  1  0.92061200  0.92061200  0.64032400  1.0
  Li  Li3  1  0.93384900  0.93384900  0.35088700  1.0
  Li  Li4  1  0.43389200  0.43389200  0.35012800  1.0
  Li  Li5  1  0.64450300  0.64450300  0.50880900  1.0
  Li  Li6  1  0.67024800  0.67024800  0.14089900  1.0
  Li  Li7  1  0.17061300  0.17061300  0.14010000  1.0
  Li  Li8  1  0.68347300  0.68347300  0.85128400  1.0
  Li  Li9  1  0.18424300  0.18424300  0.84961500  1.0
  Mn  Mn10  1  0.06541200  0.56043900  0.49428300  1.0
  Mn  Mn11  1  0.56043900  0.06541200  0.49428300  1.0
  Mn  Mn12  1  0.08779500  0.59166600  0.18186800  1.0
  Mn  Mn13  1  0.59166600  0.08779500  0.18186800  1.0
  Mn  Mn14  1  0.60032600  0.09400200  0.82463400  1.0
  Mn  Mn15  1  0.09400200  0.60032600  0.82463400  1.0
  Mn  Mn16  1  0.31081700  0.81519400  0.99426100  1.0
  Mn  Mn17  1  0.81519400  0.31081700  0.99426100  1.0
  Mn  Mn18  1  0.33775000  0.84204600  0.68182500  1.0
  Mn  Mn19  1  0.84204600  0.33775000  0.68182500  1.0
  Mn  Mn20  1  0.34390100  0.85051800  0.32460900  1.0
  Mn  Mn21  1  0.85051800  0.34390100  0.32460900  1.0
  B  B22  1  0.00153600  0.49415500  0.00022000  1.0
  B  B23  1  0.49415500  0.00153600  0.00022000  1.0
  B  B24  1  0.75019900  0.75019900  0.66740400  1.0
  B  B25  1  0.25339600  0.25339600  0.66939500  1.0
  B  B26  1  0.75041900  0.75041900  0.33293900  1.0
  B  B27  1  0.25116300  0.25116300  0.32997200  1.0
  B  B28  1  0.25191700  0.74368800  0.50014100  1.0
  B  B29  1  0.74368800  0.25191700  0.50014100  1.0
  B  B30  1  0.50077900  0.50077900  0.83317700  1.0
  B  B31  1  0.00074200  0.00074200  0.82978500  1.0
  B  B32  1  0.50128600  0.50128600  0.16865700  1.0
  B  B33  1  0.00210900  0.00210900  0.16808300  1.0
  O  O34  1  0.26614000  0.26614000  0.57397700  1.0
  O  O35  1  0.75584600  0.75584600  0.57009900  1.0
  O  O36  1  0.26196000  0.26196000  0.23301400  1.0
  O  O37  1  0.75985200  0.75985200  0.23638000  1.0
  O  O38  1  0.81774900  0.81774900  0.39141200  1.0
  O  O39  1  0.31830600  0.31830600  0.38923100  1.0
  O  O40  1  0.81903300  0.81903300  0.72160800  1.0
  O  O41  1  0.32016300  0.32016300  0.72816400  1.0
  O  O42  1  0.08960800  0.55405700  0.04156200  1.0
  O  O43  1  0.55405700  0.08960800  0.04156200  1.0
  O  O44  1  0.92450700  0.92450700  0.86705200  1.0
  O  O45  1  0.42461400  0.42461400  0.87413200  1.0
  O  O46  1  0.92559700  0.92559700  0.20736800  1.0
  O  O47  1  0.42571100  0.42571100  0.20959000  1.0
  O  O48  1  0.17521300  0.68002000  0.55470800  1.0
  O  O49  1  0.68002000  0.17521300  0.55470800  1.0
  O  O50  1  0.74046500  0.24143900  0.40225600  1.0
  O  O51  1  0.24143900  0.74046500  0.40225600  1.0
  O  O52  1  0.01460600  0.01460600  0.07274800  1.0
  O  O53  1  0.50723200  0.50723200  0.07123800  1.0
  O  O54  1  0.51001600  0.51001600  0.73678500  1.0
  O  O55  1  0.01180900  0.01180900  0.73267200  1.0
  O  O56  1  0.56819400  0.56819400  0.89183400  1.0
  O  O57  1  0.06791100  0.06791100  0.88887900  1.0
  O  O58  1  0.56999800  0.56999800  0.22351900  1.0
  O  O59  1  0.06906500  0.06906500  0.22620300  1.0
  O  O60  1  0.34013200  0.80330100  0.54154300  1.0
  O  O61  1  0.80330100  0.34013200  0.54154300  1.0
  O  O62  1  0.67393400  0.67393400  0.37319300  1.0
  O  O63  1  0.17515400  0.17515400  0.36782000  1.0
  O  O64  1  0.67474900  0.67474900  0.70918600  1.0
  O  O65  1  0.17673300  0.17673300  0.70784300  1.0
  O  O66  1  0.92520400  0.43016700  0.05487500  1.0
  O  O67  1  0.43016700  0.92520400  0.05487500  1.0
  O  O68  1  0.49107600  0.99074000  0.90238100  1.0
  O  O69  1  0.99074000  0.49107600  0.90238100  1.0

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