Li5Mn6(BO3)6

High-Entropy Materials HEA

MP-ID: mp-849508 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li5Mn6(BO3)6

MP-ID

mp-849508

Elements

Sites

Density

3.1538

g/cm³

Volume

377.62

Å³

Cell a

6.3735

Cell b

8.2344

Cell c

8.2514

α Angle

60.69

β Angle

90.00

γ Angle

90.00

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	7.1952	5.6	(0,0,1)
12.33	7.1803	4.9	(0,1,0)
12.44	7.1136	4.6	(0,1,1)
21.34	4.1644	89.5	(0,1,-1)
21.54	4.1253	93.3	(0,1,2)
21.59	4.1170	100.0	(0,2,1)
24.75	3.5976	7.1	(0,0,2)
24.80	3.5902	7.8	(0,2,0)
25.04	3.5568	1.7	(0,2,2)
28.00	3.1868	22.1	(2,0,0)
30.68	2.9138	13.5	(2,0,1)
30.69	2.9128	15.0	(2,1,0)
30.74	2.9083	21.1	(2,1,1)
32.85	2.7261	13.5	(0,1,-2)
32.88	2.7237	7.9	(0,2,-1)
33.08	2.7078	7.1	(0,1,3)
33.16	2.7014	7.0	(0,3,1)
33.25	2.6946	8.7	(0,2,3)
33.30	2.6907	4.3	(0,3,2)
35.47	2.5308	64.8	(2,1,-1)
35.60	2.5219	70.5	(2,1,2)
35.63	2.5200	72.4	(2,2,1)
37.50	2.3984	23.6	(0,0,3)
37.58	2.3935	28.3	(0,3,0)

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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

10.79

Å³

c/a Ratio

1.2946

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.076800

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)

aaabzobr aaaeaxef

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849508

Reference Citation

The crystal structure and related material properties of Li5Mn6(BO3)6 were obtained from the Materials Project database (MP-ID: mp-849508, 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   6.37353500
_cell_length_b   8.23440200
_cell_length_c   8.25139507
_cell_angle_alpha   60.69108928
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn6(BO3)6
_chemical_formula_sum   'Li5 Mn6 B6 O18'
_cell_volume   377.61818124
_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  0.00000000  0.98056000  0.71823900  1.0
  Li  Li1  1  0.50000000  0.98369000  0.71669100  1.0
  Li  Li2  1  0.50000000  0.72198900  0.29779600  1.0
  Li  Li3  1  0.00000000  0.30143000  0.97845200  1.0
  Li  Li4  1  0.50000000  0.30010600  0.98320000  1.0
  Mn  Mn5  1  0.24773700  0.36851300  0.61825300  1.0
  Mn  Mn6  1  0.75226300  0.36851300  0.61825300  1.0
  Mn  Mn7  1  0.24690400  0.63257700  0.02199600  1.0
  Mn  Mn8  1  0.75309600  0.63257700  0.02199600  1.0
  Mn  Mn9  1  0.24796200  0.00036600  0.36177000  1.0
  Mn  Mn10  1  0.75203800  0.00036600  0.36177000  1.0
  B  B11  1  0.50000000  0.66651900  0.67194600  1.0
  B  B12  1  0.00000000  0.66085500  0.67703000  1.0
  B  B13  1  0.50000000  0.33206300  0.33456400  1.0
  B  B14  1  0.74390900  0.00729400  0.99231000  1.0
  B  B15  1  0.25609100  0.00729400  0.99231000  1.0
  B  B16  1  0.00000000  0.32455600  0.33275100  1.0
  O  O17  1  0.25100500  0.92373000  0.87965400  1.0
  O  O18  1  0.74899500  0.92373000  0.87965400  1.0
  O  O19  1  0.50000000  0.85913300  0.56060100  1.0
  O  O20  1  0.00000000  0.85195000  0.56116800  1.0
  O  O21  1  0.00000000  0.58697900  0.86856300  1.0
  O  O22  1  0.50000000  0.58432900  0.86382900  1.0
  O  O23  1  0.72989600  0.89854100  0.18171300  1.0
  O  O24  1  0.27010400  0.89854100  0.18171300  1.0
  O  O25  1  0.50000000  0.55748000  0.58476200  1.0
  O  O26  1  0.00000000  0.53785600  0.60784600  1.0
  O  O27  1  0.25071200  0.20177000  0.90884200  1.0
  O  O28  1  0.74928800  0.20177000  0.90884200  1.0
  O  O29  1  0.50000000  0.52567300  0.22473600  1.0
  O  O30  1  0.00000000  0.51461700  0.22181700  1.0
  O  O31  1  0.50000000  0.25553900  0.52856200  1.0
  O  O32  1  0.00000000  0.24836400  0.52682500  1.0
  O  O33  1  0.50000000  0.21756100  0.25607100  1.0
  O  O34  1  0.00000000  0.20678700  0.25552500  1.0

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