Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-780877 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-780877

Elements

Sites

Density

3.1332

g/cm³

Volume

376.42

Å³

Cell a

5.8563

Cell b

8.2597

Cell c

9.1269

α Angle

112.89

β Angle

102.37

γ Angle

101.79

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
17.04	5.2048	2.0	(1,-1,0)
20.02	4.4344	20.2	(0,1,1)
20.04	4.4305	100.0	(0,1,-2)
20.75	4.2814	26.4	(1,1,-1)
21.99	4.0426	55.7	(0,2,-1)
22.67	3.9230	78.4	(1,0,1)
23.04	3.8605	14.5	(1,0,-2)
23.48	3.7894	2.3	(1,1,0)
23.73	3.7499	1.2	(1,1,-2)
29.71	3.0075	15.9	(1,-2,-1)
30.02	2.9770	1.2	(1,2,-1)
30.19	2.9602	1.4	(0,1,2)
31.21	2.8660	15.1	(2,0,-1)
31.55	2.8357	2.2	(0,2,1)
33.74	2.6568	1.6	(0,3,-2)
33.83	2.6499	36.4	(0,0,3)
33.99	2.6378	28.4	(1,2,0)
34.27	2.6170	23.9	(1,2,-3)
34.46	2.6024	91.8	(2,-2,0)
35.09	2.5571	2.8	(2,-1,1)
35.58	2.5231	3.9	(2,-1,-2)
37.42	2.4033	10.8	(0,3,0)
37.45	2.4014	27.5	(0,3,-3)
37.88	2.3750	2.8	(1,-1,3)

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Energy Properties

Formation Energy/atom

-2.45019

eV/atom

Energy/atom

-8.08982

eV/atom

Energy above Hull

0.0573

eV/atom

Uncorrected Energy

-7.4318

eV/atom

Volume/atom

11.07

Å³

c/a Ratio

1.5585

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074390

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)

aaabzmmo aaaearfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780877

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-780877, 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   5.85628800
_cell_length_b   8.25964848
_cell_length_c   9.12689343
_cell_angle_alpha   112.89122351
_cell_angle_beta   102.36737895
_cell_angle_gamma   101.79346976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li4 Mn6 B6 O18'
_cell_volume   376.41901261
_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  0.10907500  0.78072300  0.10426000  1.0
  Li  Li1  1  0.89092500  0.21927700  0.89574000  1.0
  Li  Li2  1  0.23871000  0.55556000  0.56135900  1.0
  Li  Li3  1  0.76129000  0.44444000  0.43864100  1.0
  Mn  Mn4  1  0.06838600  0.81951300  0.47508500  1.0
  Mn  Mn5  1  0.93161400  0.18048700  0.52491500  1.0
  Mn  Mn6  1  0.30483000  0.55061100  0.22191200  1.0
  Mn  Mn7  1  0.39841900  0.14851200  0.11554400  1.0
  Mn  Mn8  1  0.69517000  0.44938900  0.77808800  1.0
  Mn  Mn9  1  0.60158100  0.85148800  0.88445600  1.0
  B  B10  1  0.95227400  0.21383700  0.21171900  1.0
  B  B11  1  0.04772600  0.78616300  0.78828100  1.0
  B  B12  1  0.25609100  0.52070700  0.87092000  1.0
  B  B13  1  0.37850300  0.12882400  0.43249100  1.0
  B  B14  1  0.62149700  0.87117600  0.56750900  1.0
  B  B15  1  0.74390900  0.47929300  0.12908000  1.0
  O  O16  1  0.98063700  0.68132300  0.61622900  1.0
  O  O17  1  0.96356900  0.62749100  0.21708600  1.0
  O  O18  1  0.89616000  0.74569800  0.87858800  1.0
  O  O19  1  0.01936300  0.31867700  0.38377100  1.0
  O  O20  1  0.10384000  0.25430200  0.12141200  1.0
  O  O21  1  0.03643100  0.37250900  0.78291400  1.0
  O  O22  1  0.39049700  0.72923400  0.48064400  1.0
  O  O23  1  0.24078800  0.09210200  0.53041500  1.0
  O  O24  1  0.32911000  0.62964700  0.03955600  1.0
  O  O25  1  0.29481800  0.03202900  0.26359400  1.0
  O  O26  1  0.39898600  0.56585400  0.77653500  1.0
  O  O27  1  0.27779100  0.92129700  0.87903300  1.0
  O  O28  1  0.60950300  0.27076600  0.51935600  1.0
  O  O29  1  0.60101400  0.43414600  0.22346500  1.0
  O  O30  1  0.67089000  0.37035300  0.96044400  1.0
  O  O31  1  0.75921200  0.90789800  0.46958500  1.0
  O  O32  1  0.72220900  0.07870300  0.12096700  1.0
  O  O33  1  0.70518200  0.96797100  0.73640600  1.0

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