Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-780111 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-780111

Elements

Sites

Density

3.1535

g/cm³

Volume

374.00

Å³

Cell a

5.2938

Cell b

7.8696

Cell c

9.5907

α Angle

105.03

β Angle

104.21

γ Angle

87.38

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
17.10	5.1846	2.1	(0,1,1)
19.99	4.4428	21.1	(1,1,-1)
20.22	4.3920	100.0	(0,1,-2)
20.70	4.2907	29.0	(1,-1,0)
21.93	4.0530	56.6	(1,0,1)
22.93	3.8779	84.3	(1,0,-2)
22.96	3.8736	13.7	(0,2,-1)
29.31	3.0467	1.2	(1,2,-2)
29.52	3.0257	17.6	(1,2,0)
31.26	2.8611	14.7	(1,-2,-1)
33.94	2.6415	29.1	(2,0,-1)
34.04	2.6341	39.7	(1,2,-3)
34.24	2.6188	27.1	(1,-2,2)
34.60	2.5923	94.6	(0,2,2)
35.44	2.5330	4.8	(0,3,0)
35.54	2.5259	2.7	(1,-1,-3)
37.21	2.4166	11.9	(2,1,0)
37.60	2.3920	28.6	(1,-1,3)
38.22	2.3551	2.9	(1,3,-2)
38.44	2.3417	3.1	(1,1,-4)
39.25	2.2954	2.4	(2,-1,-2)
39.41	2.2866	5.5	(1,-3,1)
39.61	2.2752	28.2	(2,-1,1)
40.03	2.2523	2.2	(2,1,-3)

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Energy Properties

Formation Energy/atom

-2.44579

eV/atom

Energy/atom

-8.08542

eV/atom

Energy above Hull

0.0617

eV/atom

Uncorrected Energy

-7.4274

eV/atom

Volume/atom

11.00

Å³

c/a Ratio

1.8117

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074870

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)

aaaeaxqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780111

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-780111, 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   5.29382200
_cell_length_b   7.86957486
_cell_length_c   9.59069134
_cell_angle_alpha   105.02789633
_cell_angle_beta   104.21494786
_cell_angle_gamma   87.38293412
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li4 Mn6 B6 O18'
_cell_volume   374.00021701
_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  0.54753900  0.74798200  0.90811600  1.0
  Li  Li1  1  0.13683100  0.89307500  0.41691100  1.0
  Li  Li2  1  0.45246100  0.25201800  0.09188400  1.0
  Li  Li3  1  0.86316900  0.10692500  0.58308900  1.0
  Mn  Mn4  1  0.10534700  0.70019100  0.04734700  1.0
  Mn  Mn5  1  0.77526200  0.37764200  0.37820700  1.0
  Mn  Mn6  1  0.22473800  0.62235800  0.62179300  1.0
  Mn  Mn7  1  0.44299800  0.02880800  0.72157000  1.0
  Mn  Mn8  1  0.89465300  0.29980900  0.95265300  1.0
  Mn  Mn9  1  0.55700200  0.97119200  0.27843000  1.0
  B  B10  1  0.35215500  0.41556600  0.84879800  1.0
  B  B11  1  0.98705600  0.91792600  0.82791400  1.0
  B  B12  1  0.64784500  0.58443400  0.15120200  1.0
  B  B13  1  0.01294400  0.08207400  0.17208600  1.0
  B  B14  1  0.67752000  0.75226200  0.50278200  1.0
  B  B15  1  0.32248000  0.24773800  0.49721800  1.0
  O  O16  1  0.12346900  0.46056100  0.89300400  1.0
  O  O17  1  0.45520200  0.51166500  0.77544600  1.0
  O  O18  1  0.17686900  0.39060600  0.46282000  1.0
  O  O19  1  0.22434000  0.86012500  0.78993900  1.0
  O  O20  1  0.87653100  0.53943900  0.10699600  1.0
  O  O21  1  0.87263600  0.83352700  0.90360400  1.0
  O  O22  1  0.54479800  0.48833500  0.22455400  1.0
  O  O23  1  0.86524300  0.06275000  0.77869600  1.0
  O  O24  1  0.51299700  0.72822600  0.10732300  1.0
  O  O25  1  0.13475700  0.93725000  0.22130400  1.0
  O  O26  1  0.82313100  0.60939400  0.53718000  1.0
  O  O27  1  0.12736400  0.16647300  0.09639600  1.0
  O  O28  1  0.78713700  0.86365200  0.44302200  1.0
  O  O29  1  0.77566000  0.13987500  0.21006100  1.0
  O  O30  1  0.43731400  0.78589100  0.53840700  1.0
  O  O31  1  0.48700300  0.27177400  0.89267700  1.0
  O  O32  1  0.21286300  0.13634800  0.55697800  1.0
  O  O33  1  0.56268600  0.21410900  0.46159300  1.0

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