Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-850396 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-850396

Elements

Sites

Density

3.1409

g/cm³

Volume

375.50

Å³

Cell a

5.2785

Cell b

5.8570

Cell c

12.4227

α Angle

92.09

β Angle

101.92

γ Angle

90.34

Space Group

P-1

Point Group

-1

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
14.59	6.0729	1.3	(0,0,2)
17.07	5.1947	1.7	(0,1,1)
20.03	4.4337	20.0	(1,0,1)
20.14	4.4100	100.0	(1,0,-2)
20.67	4.2977	27.7	(0,1,-2)
21.49	4.1353	1.0	(0,1,2)
21.95	4.0486	58.3	(0,0,3)
22.81	3.8991	81.6	(1,-1,0)
22.97	3.8719	14.5	(1,1,-1)
29.64	3.0140	17.0	(1,1,2)
31.16	2.8702	15.2	(0,2,-1)
33.94	2.6415	30.8	(1,-1,3)
33.97	2.6392	40.2	(2,0,-1)
34.18	2.6230	25.3	(1,1,-4)
34.53	2.5973	95.5	(0,2,2)
35.31	2.5416	3.0	(1,-2,-1)
35.47	2.5310	4.6	(1,2,0)
37.33	2.4089	11.7	(1,0,4)
37.51	2.3974	28.2	(1,0,-5)
38.21	2.3554	3.1	(2,-1,-2)
38.29	2.3505	2.4	(2,1,0)
39.10	2.3038	2.5	(1,-2,2)
39.36	2.2892	5.5	(1,2,-3)
39.62	2.2749	27.4	(0,1,-5)

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Energy Properties

Formation Energy/atom

-2.44843

eV/atom

Energy/atom

-8.08806

eV/atom

Energy above Hull

0.0590

eV/atom

Uncorrected Energy

-7.4300

eV/atom

Volume/atom

11.04

Å³

c/a Ratio

2.3534

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.529

Element Family

Metalloid-Nonmetal

Solute Fraction

0.471

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2007

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9825

J/mol·K

Ω Parameter

0.6749

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.830%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9650

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8661

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmcd aaaeascr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850396

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-850396, 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_Li2Mn3(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27852100
_cell_length_b   5.85698700
_cell_length_c   12.42266877
_cell_angle_alpha   92.09053673
_cell_angle_beta   101.91764179
_cell_angle_gamma   90.34143945
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li4 Mn6 B6 O18'
_cell_volume   375.49792190
_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  0.26139800  0.98216800  0.84832700  1.0
  Li  Li1  1  0.73860200  0.01783200  0.15167300  1.0
  Li  Li2  1  0.59821900  0.29540300  0.51592300  1.0
  Li  Li3  1  0.40178100  0.70459700  0.48407700  1.0
  Mn  Mn4  1  0.87781600  0.86603200  0.38199400  1.0
  Mn  Mn5  1  0.12218400  0.13396800  0.61800600  1.0
  Mn  Mn6  1  0.20454600  0.20851100  0.04685300  1.0
  Mn  Mn7  1  0.45302300  0.47498800  0.27321300  1.0
  Mn  Mn8  1  0.54697700  0.52501200  0.72678700  1.0
  Mn  Mn9  1  0.79545400  0.79148900  0.95314700  1.0
  B  B10  1  0.30825800  0.98164500  0.27131300  1.0
  B  B11  1  0.69174200  0.01835500  0.72868700  1.0
  B  B12  1  0.64824800  0.29996500  0.94398100  1.0
  B  B13  1  0.02700300  0.36716600  0.40079500  1.0
  B  B14  1  0.97299700  0.63283400  0.59920500  1.0
  B  B15  1  0.35175200  0.70003500  0.05601900  1.0
  O  O16  1  0.19058700  0.85139700  0.98810900  1.0
  O  O17  1  0.57447600  0.87798000  0.79433700  1.0
  O  O18  1  0.04528200  0.98206800  0.26112700  1.0
  O  O19  1  0.95471800  0.01793200  0.73887300  1.0
  O  O20  1  0.42552400  0.12202000  0.20566300  1.0
  O  O21  1  0.80941300  0.14860300  0.01189100  1.0
  O  O22  1  0.53384700  0.16042000  0.65520000  1.0
  O  O23  1  0.91524000  0.19713600  0.45597400  1.0
  O  O24  1  0.38569000  0.27437900  0.92486300  1.0
  O  O25  1  0.29008500  0.38881500  0.41222400  1.0
  O  O26  1  0.75691700  0.46653000  0.88912700  1.0
  O  O27  1  0.14567600  0.47876300  0.65605000  1.0
  O  O28  1  0.85432400  0.52123700  0.34395000  1.0
  O  O29  1  0.24308300  0.53347000  0.11087300  1.0
  O  O30  1  0.70991500  0.61118500  0.58777600  1.0
  O  O31  1  0.61431000  0.72562100  0.07513700  1.0
  O  O32  1  0.08476000  0.80286400  0.54402600  1.0
  O  O33  1  0.46615300  0.83958000  0.34480000  1.0

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