Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-850782 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-850782

Elements

Sites

Density

3.1331

g/cm³

Volume

376.43

Å³

Cell a

5.2734

Cell b

5.8576

Cell c

12.4551

α Angle

91.82

β Angle

101.75

γ Angle

90.53

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
17.03	5.2073	2.6	(0,1,1)
20.00	4.4393	20.8	(1,0,1)
20.15	4.4071	100.0	(1,0,-2)
20.68	4.2959	28.2	(0,1,-2)
21.88	4.0623	55.9	(0,0,3)
22.78	3.9031	80.3	(1,-1,0)
23.03	3.8618	14.3	(1,1,-1)
29.57	3.0206	16.9	(1,1,2)
31.18	2.8685	15.4	(0,2,-1)
33.87	2.6463	29.1	(1,-1,3)
34.00	2.6365	39.0	(2,0,-1)
34.23	2.6198	26.0	(1,1,-4)
34.45	2.6036	93.7	(0,2,2)
35.25	2.5458	3.2	(1,-2,-1)
35.50	2.5288	4.6	(1,2,0)
37.20	2.4169	12.3	(1,0,4)
37.45	2.4013	28.1	(1,0,-5)
38.19	2.3566	3.2	(2,-1,-2)
38.34	2.3479	2.3	(2,1,0)
39.07	2.3053	2.6	(1,-2,2)
39.46	2.2837	5.5	(1,2,-3)
39.56	2.2781	26.6	(0,1,-5)
39.90	2.2594	2.4	(2,-1,1)
40.36	2.2349	23.8	(2,1,-3)

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Energy Properties

Formation Energy/atom

-2.44740

eV/atom

Energy/atom

-8.08703

eV/atom

Energy above Hull

0.0601

eV/atom

Uncorrected Energy

-7.4290

eV/atom

Volume/atom

11.07

Å³

c/a Ratio

2.3619

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074380

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 (3)

aaabzncx aaadrorv aaaeatzz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850782

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-850782, 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   5.27339200
_cell_length_b   5.85756331
_cell_length_c   12.45507113
_cell_angle_alpha   91.82096465
_cell_angle_beta   101.74651129
_cell_angle_gamma   90.53074222
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li4 Mn6 B6 O18'
_cell_volume   376.43163682
_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  0.91215100  0.18057700  0.48146200  1.0
  Li  Li1  1  0.76824900  0.46105600  0.84710400  1.0
  Li  Li2  1  0.23697700  0.51335500  0.15193900  1.0
  Li  Li3  1  0.56677000  0.86684300  0.81322100  1.0
  Mn  Mn4  1  0.04327500  0.02721100  0.71593200  1.0
  Mn  Mn5  1  0.29756400  0.28680600  0.95247000  1.0
  Mn  Mn6  1  0.38490900  0.36134900  0.38294600  1.0
  Mn  Mn7  1  0.61964700  0.63822900  0.60636800  1.0
  Mn  Mn8  1  0.70039000  0.70436500  0.05211900  1.0
  Mn  Mn9  1  0.94910600  0.97116700  0.27687400  1.0
  B  B10  1  0.47264000  0.14559400  0.60364300  1.0
  B  B11  1  0.85617300  0.19648300  0.05868300  1.0
  B  B12  1  0.81399600  0.47561800  0.27325500  1.0
  B  B13  1  0.19177800  0.52895000  0.73407300  1.0
  B  B14  1  0.13916900  0.79587700  0.93640600  1.0
  B  B15  1  0.51855100  0.86385000  0.39448700  1.0
  O  O16  1  0.34297800  0.02847400  0.34580400  1.0
  O  O17  1  0.74864400  0.03749800  0.11726800  1.0
  O  O18  1  0.21187200  0.14935300  0.59526500  1.0
  O  O19  1  0.11932800  0.22068800  0.07536400  1.0
  O  O20  1  0.59243500  0.28657400  0.53788300  1.0
  O  O21  1  0.97526400  0.33436400  0.34425700  1.0
  O  O22  1  0.69490100  0.33870400  0.98579300  1.0
  O  O23  1  0.08524100  0.36063200  0.79170100  1.0
  O  O24  1  0.54864700  0.46536200  0.26108700  1.0
  O  O25  1  0.45637400  0.55343900  0.74503700  1.0
  O  O26  1  0.92580300  0.62201600  0.20785900  1.0
  O  O27  1  0.29684900  0.64903600  0.00670700  1.0
  O  O28  1  0.01965600  0.68002100  0.67561200  1.0
  O  O29  1  0.41151100  0.67754100  0.44140200  1.0
  O  O30  1  0.87410400  0.77948700  0.91795100  1.0
  O  O31  1  0.77613600  0.89174600  0.40595100  1.0
  O  O32  1  0.25967700  0.95310300  0.87870600  1.0
  O  O33  1  0.63141100  0.00184100  0.67518900  1.0

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