Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-850998 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-850998

Elements

Sites

Density

3.1511

g/cm³

Volume

374.28

Å³

Cell a

5.2995

Cell b

5.8421

Cell c

13.3220

α Angle

96.97

β Angle

91.04

γ Angle

113.56

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
17.13	5.1773	1.8	(0,1,-1)
19.98	4.4437	20.5	(1,0,1)
20.20	4.3961	100.0	(0,0,3)
20.66	4.2986	27.9	(1,-1,-1)
21.96	4.0482	55.1	(1,0,-2)
22.88	3.8865	82.2	(1,-1,2)
22.95	3.8752	13.5	(0,1,2)
29.59	3.0193	17.0	(1,1,0)
31.22	2.8650	15.4	(1,-2,0)
33.89	2.6450	29.4	(2,-1,0)
33.99	2.6375	38.2	(1,0,4)
34.21	2.6214	26.5	(1,-1,-4)
34.65	2.5887	92.1	(0,2,-2)
35.46	2.5314	4.6	(0,2,1)
35.50	2.5288	2.6	(1,-2,3)
37.25	2.4142	11.8	(2,0,-1)
37.62	2.3912	27.8	(1,0,-5)
38.22	2.3548	2.7	(1,1,3)
38.38	2.3455	3.4	(1,-1,5)
39.15	2.3008	2.3	(2,-2,1)
39.35	2.2895	5.5	(1,-2,-3)
39.59	2.2764	27.2	(2,-1,-3)
39.95	2.2566	2.1	(2,-1,3)
40.27	2.2396	22.8	(0,1,5)

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Energy Properties

Formation Energy/atom

-2.44457

eV/atom

Energy/atom

-8.08420

eV/atom

Energy above Hull

0.0629

eV/atom

Uncorrected Energy

-7.4261

eV/atom

Volume/atom

11.01

Å³

c/a Ratio

2.5138

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074820

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)

aaabzncy aaaeaxau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850998

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-850998, 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   5.29948800
_cell_length_b   5.84207002
_cell_length_c   13.32200713
_cell_angle_alpha   96.96851358
_cell_angle_beta   91.03624852
_cell_angle_gamma   113.55685341
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li4 Mn6 B6 O18'
_cell_volume   374.27848883
_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  0.74830800  0.80664000  0.14338800  1.0
  Li  Li1  1  0.25169200  0.19336000  0.85661200  1.0
  Li  Li2  1  0.40413500  0.16690100  0.47888100  1.0
  Li  Li3  1  0.59586500  0.83309900  0.52111900  1.0
  Mn  Mn4  1  0.22818800  0.78044500  0.03371100  1.0
  Mn  Mn5  1  0.77181200  0.21955500  0.96628900  1.0
  Mn  Mn6  1  0.43444800  0.53681500  0.29286700  1.0
  Mn  Mn7  1  0.88512600  0.11673800  0.36260300  1.0
  Mn  Mn8  1  0.56555200  0.46318500  0.70713300  1.0
  Mn  Mn9  1  0.11487400  0.88326200  0.63739700  1.0
  B  B10  1  0.01477600  0.67279500  0.41338900  1.0
  B  B11  1  0.65625400  0.66827900  0.92710600  1.0
  B  B12  1  0.34374600  0.33172100  0.07289400  1.0
  B  B13  1  0.98522400  0.32720500  0.58661100  1.0
  B  B14  1  0.67490600  0.00338100  0.74789100  1.0
  B  B15  1  0.32509400  0.99661900  0.25210900  1.0
  O  O16  1  0.78289900  0.72915400  0.40343500  1.0
  O  O17  1  0.86362800  0.58739900  0.94559500  1.0
  O  O18  1  0.63973600  0.85405100  0.00311900  1.0
  O  O19  1  0.21718100  0.79837400  0.49114200  1.0
  O  O20  1  0.46231100  0.55722400  0.84882000  1.0
  O  O21  1  0.05055800  0.49612900  0.34206400  1.0
  O  O22  1  0.13637200  0.41260100  0.05440500  1.0
  O  O23  1  0.94944200  0.50387100  0.65793600  1.0
  O  O24  1  0.53768900  0.44277600  0.15118000  1.0
  O  O25  1  0.78281900  0.20162600  0.50885800  1.0
  O  O26  1  0.36026400  0.14594900  0.99688100  1.0
  O  O27  1  0.21710100  0.27084600  0.59656500  1.0
  O  O28  1  0.30530300  0.16710900  0.33318100  1.0
  O  O29  1  0.86602800  0.08896300  0.82797700  1.0
  O  O30  1  0.13397200  0.91103700  0.17202300  1.0
  O  O31  1  0.69469700  0.83289100  0.66681900  1.0
  O  O32  1  0.45829000  0.08342700  0.74131700  1.0
  O  O33  1  0.54171000  0.91657300  0.25868300  1.0

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