Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-849609 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-849609

Elements

Sites

Density

3.1228

g/cm³

Volume

755.35

Å³

Cell a

12.7141

Cell b

8.2689

Cell c

8.2805

α Angle

60.19

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
12.32	7.1848	5.4	(0,0,1)
12.34	7.1748	4.7	(0,1,0)
12.36	7.1592	5.0	(0,1,1)
18.65	4.7581	1.5	(2,1,0)
21.42	4.1492	95.1	(0,1,-1)
21.46	4.1402	100.0	(0,1,2)
21.49	4.1344	98.0	(0,2,1)
24.78	3.5924	6.9	(0,0,2)
24.82	3.5874	5.9	(0,2,0)
24.87	3.5796	3.6	(0,2,2)
28.07	3.1785	21.8	(4,0,0)
30.76	2.9068	14.4	(4,0,1)
30.77	2.9061	14.2	(4,1,0)
30.78	2.9051	17.0	(4,1,1)
32.97	2.7168	5.9	(0,1,-2)
32.99	2.7151	10.0	(0,2,-1)
33.02	2.7125	7.6	(0,1,3)
33.08	2.7084	5.0	(0,2,3)
33.08	2.7082	5.2	(0,3,1)
33.11	2.7057	7.8	(0,3,2)
35.58	2.5233	63.5	(4,1,-1)
35.61	2.5212	66.1	(4,1,2)
35.63	2.5199	65.9	(4,2,1)
37.56	2.3949	25.7	(0,0,3)

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Energy Properties

Formation Energy/atom

-2.42527

eV/atom

Energy/atom

-8.06491

eV/atom

Energy above Hull

0.0822

eV/atom

Uncorrected Energy

-7.4069

eV/atom

Volume/atom

11.11

Å³

c/a Ratio

0.6513

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

56.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074140

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 (1)

aaaedqhr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849609

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-849609, 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   12.71407800
_cell_length_b   8.26885100
_cell_length_c   8.28046824
_cell_angle_alpha   60.19065508
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li8 Mn12 B12 O36'
_cell_volume   755.34736031
_cell_formula_units_Z   4
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  0.50000000  0.70301300  0.27798700  1.0
  Li  Li1  1  0.00000000  0.69994600  0.27720100  1.0
  Li  Li2  1  0.50000000  0.27928200  0.02186200  1.0
  Li  Li3  1  0.74844900  0.27978500  0.01821900  1.0
  Li  Li4  1  0.25155100  0.27978500  0.01821900  1.0
  Li  Li5  1  0.75121100  0.02161700  0.70026700  1.0
  Li  Li6  1  0.00000000  0.01705000  0.70101500  1.0
  Li  Li7  1  0.24878900  0.02161700  0.70026700  1.0
  Mn  Mn8  1  0.37515300  0.98083800  0.38267800  1.0
  Mn  Mn9  1  0.62484700  0.98083800  0.38267800  1.0
  Mn  Mn10  1  0.87446800  0.98873300  0.36022900  1.0
  Mn  Mn11  1  0.12553200  0.98873300  0.36022900  1.0
  Mn  Mn12  1  0.37443900  0.37061300  0.63145200  1.0
  Mn  Mn13  1  0.62556100  0.37061300  0.63145200  1.0
  Mn  Mn14  1  0.87464000  0.37945700  0.63910300  1.0
  Mn  Mn15  1  0.12536000  0.37945700  0.63910300  1.0
  Mn  Mn16  1  0.87517100  0.63046400  0.99673100  1.0
  Mn  Mn17  1  0.37595600  0.64973200  0.98992200  1.0
  Mn  Mn18  1  0.62404400  0.64973200  0.98992200  1.0
  Mn  Mn19  1  0.12482900  0.63046400  0.99673100  1.0
  B  B20  1  0.87461900  0.00057700  0.99168600  1.0
  B  B21  1  0.37402500  0.00623800  0.00246400  1.0
  B  B22  1  0.62597500  0.00623800  0.00246400  1.0
  B  B23  1  0.12538100  0.00057700  0.99168600  1.0
  B  B24  1  0.25007900  0.32740900  0.33768800  1.0
  B  B25  1  0.00000000  0.33481400  0.33672000  1.0
  B  B26  1  0.74992100  0.32740900  0.33768800  1.0
  B  B27  1  0.50000000  0.33229100  0.32440000  1.0
  B  B28  1  0.75026400  0.66939000  0.67355400  1.0
  B  B29  1  0.50000000  0.65772300  0.66887000  1.0
  B  B30  1  0.00000000  0.66956300  0.66032500  1.0
  B  B31  1  0.24973600  0.66939000  0.67355400  1.0
  O  O32  1  0.61561100  0.81602800  0.10245800  1.0
  O  O33  1  0.11459700  0.80958400  0.09354600  1.0
  O  O34  1  0.38438900  0.81602800  0.10245800  1.0
  O  O35  1  0.88540300  0.80958400  0.09354600  1.0
  O  O36  1  0.50000000  0.77654000  0.47387400  1.0
  O  O37  1  0.00000000  0.78471300  0.46687100  1.0
  O  O38  1  0.74440400  0.78498100  0.48391700  1.0
  O  O39  1  0.25559600  0.78498100  0.48391700  1.0
  O  O40  1  0.50000000  0.44953100  0.13375700  1.0
  O  O41  1  0.25079100  0.44137100  0.14670700  1.0
  O  O42  1  0.74920900  0.44137100  0.14670700  1.0
  O  O43  1  0.00000000  0.45902000  0.14703700  1.0
  O  O44  1  0.86136600  0.10056400  0.08174200  1.0
  O  O45  1  0.37763000  0.11176000  0.09191800  1.0
  O  O46  1  0.62237000  0.11176000  0.09191800  1.0
  O  O47  1  0.13863400  0.10056400  0.08174200  1.0
  O  O48  1  0.24678400  0.39507800  0.46013700  1.0
  O  O49  1  0.00000000  0.41178000  0.45300800  1.0
  O  O50  1  0.75321600  0.39507800  0.46013700  1.0
  O  O51  1  0.50000000  0.40940500  0.43943400  1.0
  O  O52  1  0.50000000  0.73148600  0.78318200  1.0
  O  O53  1  0.75377700  0.74516000  0.79171700  1.0
  O  O54  1  0.24622300  0.74516000  0.79171700  1.0
  O  O55  1  0.00000000  0.74407000  0.77735700  1.0
  O  O56  1  0.50000000  0.46431100  0.74054000  1.0
  O  O57  1  0.75267800  0.47694700  0.74853700  1.0
  O  O58  1  0.00000000  0.47788300  0.73369300  1.0
  O  O59  1  0.24732200  0.47694700  0.74853700  1.0
  O  O60  1  0.50000000  0.14096300  0.39289900  1.0
  O  O61  1  0.00000000  0.14454900  0.41023600  1.0
  O  O62  1  0.25255100  0.13431700  0.41386400  1.0
  O  O63  1  0.74744900  0.13431700  0.41386400  1.0
  O  O64  1  0.35990400  0.09543900  0.81208400  1.0
  O  O65  1  0.64009600  0.09543900  0.81208400  1.0
  O  O66  1  0.87727300  0.08989200  0.79746800  1.0
  O  O67  1  0.12272700  0.08989200  0.79746800  1.0

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