Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-776609 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-776609

Elements

Sites

Density

3.1573

g/cm³

Volume

560.31

Å³

Cell a

8.2580

Cell b

8.8404

Cell c

9.4982

α Angle

111.47

β Angle

89.52

γ Angle

117.68

Space Group

Point Group

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
12.34	7.1705	5.8	(1,0,0)
12.39	7.1438	3.7	(0,1,0)
12.42	7.1284	3.8	(1,-1,0)
14.40	6.1491	1.4	(1,0,-1)
17.53	5.0589	1.4	(1,0,1)
21.48	4.1378	100.0	(1,1,0)
21.52	4.1287	96.3	(2,-1,0)
21.60	4.1135	97.9	(1,-2,0)
21.78	4.0802	1.2	(1,0,-2)
24.83	3.5853	5.5	(2,0,0)
24.93	3.5719	4.4	(0,2,0)
24.98	3.5642	3.9	(2,-2,0)
28.19	3.1659	22.5	(0,1,-3)
30.79	2.9039	7.7	(1,-2,3)
30.82	2.9014	8.0	(1,-1,3)
30.84	2.8998	7.1	(0,2,-3)
30.93	2.8911	6.8	(1,1,-3)
30.95	2.8891	8.5	(0,0,3)
31.02	2.8830	8.0	(1,0,-3)
33.05	2.7105	8.2	(2,1,0)
33.10	2.7062	5.8	(3,-1,0)
33.10	2.7061	5.2	(1,2,0)
33.19	2.6994	8.3	(3,-2,0)
33.25	2.6948	7.3	(1,-3,0)

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Energy Properties

Formation Energy/atom

-2.43230

eV/atom

Energy/atom

-8.07193

eV/atom

Energy above Hull

0.0752

eV/atom

Uncorrected Energy

-7.4139

eV/atom

Volume/atom

10.99

Å³

c/a Ratio

1.1502

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

42.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074960

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)

aaaedetg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776609

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-776609, 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_Li2Mn3(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25797000
_cell_length_b   8.84039270
_cell_length_c   9.49823313
_cell_angle_alpha   111.47038708
_cell_angle_beta   89.51978453
_cell_angle_gamma   117.68392466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li6 Mn9 B9 O27'
_cell_volume   560.31427137
_cell_formula_units_Z   3
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  0.29163400  0.28071300  0.58632900  1.0
  Li  Li1  1  0.30309800  0.27343800  0.26023100  1.0
  Li  Li2  1  0.98172900  0.69987600  0.07728800  1.0
  Li  Li3  1  0.97854200  0.69688700  0.73876300  1.0
  Li  Li4  1  0.72575900  0.02136500  0.49770500  1.0
  Li  Li5  1  0.71074200  0.01748300  0.83604600  1.0
  Mn  Mn6  1  0.00975700  0.37962400  0.45615600  1.0
  Mn  Mn7  1  0.01189300  0.35355700  0.11667200  1.0
  Mn  Mn8  1  0.01313800  0.36281900  0.78681000  1.0
  Mn  Mn9  1  0.33951500  0.99417300  0.66238500  1.0
  Mn  Mn10  1  0.36132600  0.99668200  0.99518000  1.0
  Mn  Mn11  1  0.38208400  0.98388600  0.32638300  1.0
  Mn  Mn12  1  0.62586000  0.64677400  0.88826100  1.0
  Mn  Mn13  1  0.62218900  0.63129000  0.21007000  1.0
  Mn  Mn14  1  0.63752200  0.64450300  0.55085200  1.0
  B  B15  1  0.99459300  0.98793700  0.99705700  1.0
  B  B16  1  0.33185100  0.66421900  0.06628400  1.0
  B  B17  1  0.32833600  0.66933100  0.72009300  1.0
  B  B18  1  0.01126600  0.00415800  0.33749100  1.0
  B  B19  1  0.34690900  0.66917100  0.37920800  1.0
  B  B20  1  0.66767600  0.33152400  0.27661100  1.0
  B  B21  1  0.66284400  0.33445800  0.60637600  1.0
  B  B22  1  0.67285100  0.33973700  0.95107500  1.0
  B  B23  1  0.98811600  0.99882100  0.66694100  1.0
  O  O24  1  0.26283400  0.79121900  0.11152900  1.0
  O  O25  1  0.24882600  0.78402300  0.76069400  1.0
  O  O26  1  0.27879700  0.79271400  0.41463300  1.0
  O  O27  1  0.21326800  0.47836900  0.98756000  1.0
  O  O28  1  0.21438300  0.47570800  0.64525600  1.0
  O  O29  1  0.23023400  0.47877100  0.32431000  1.0
  O  O30  1  0.17665800  0.11319900  0.68421600  1.0
  O  O31  1  0.18454900  0.09798600  0.05098500  1.0
  O  O32  1  0.20639500  0.09909800  0.36559600  1.0
  O  O33  1  0.52381600  0.73847400  0.10512700  1.0
  O  O34  1  0.52009100  0.74696100  0.75374900  1.0
  O  O35  1  0.54273900  0.74477300  0.40219500  1.0
  O  O36  1  0.57374300  0.43857300  0.64578400  1.0
  O  O37  1  0.59943200  0.45638300  0.30785900  1.0
  O  O38  1  0.60399000  0.46412800  0.00129900  1.0
  O  O39  1  0.53264300  0.14332800  0.22155200  1.0
  O  O40  1  0.55244200  0.14850800  0.87708200  1.0
  O  O41  1  0.55548500  0.13792300  0.53086500  1.0
  O  O42  1  0.90501300  0.81287300  0.26307200  1.0
  O  O43  1  0.91459300  0.81067200  0.63011500  1.0
  O  O44  1  0.91356000  0.79318100  0.93730400  1.0
  O  O45  1  0.85419900  0.41629100  0.64044100  1.0
  O  O46  1  0.85338600  0.38910900  0.29768400  1.0
  O  O47  1  0.86297800  0.41260700  0.97484200  1.0
  O  O48  1  0.86809000  0.07388800  0.68671900  1.0
  O  O49  1  0.88710200  0.07039200  0.00301200  1.0
  O  O50  1  0.92146000  0.10842700  0.38624900  1.0

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