Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-850952 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-850952

Elements

Sites

Density

3.1459

g/cm³

Volume

374.90

Å³

Cell a

5.2981

Cell b

7.8541

Cell c

9.6135

α Angle

104.76

β Angle

104.22

γ Angle

87.42

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
17.05	5.1995	2.4	(0,1,1)
19.99	4.4409	20.6	(1,1,-1)
20.21	4.3930	100.0	(0,1,-2)
20.70	4.2912	28.4	(1,-1,0)
21.90	4.0590	55.3	(1,0,1)
22.87	3.8878	81.8	(1,0,-2)
23.01	3.8644	13.8	(0,2,-1)
29.52	3.0257	17.4	(1,2,0)
31.23	2.8642	15.8	(1,-2,-1)
33.91	2.6439	29.6	(2,0,-1)
34.06	2.6320	38.5	(1,2,-3)
34.27	2.6163	26.6	(1,-2,2)
34.50	2.5998	94.6	(0,2,2)
35.41	2.5351	2.6	(1,-1,-3)
35.46	2.5312	4.7	(0,3,0)
37.18	2.4184	11.9	(2,1,0)
37.55	2.3951	27.5	(1,-1,3)
38.30	2.3503	2.6	(1,3,-2)
38.36	2.3463	3.5	(1,1,-4)
39.18	2.2995	2.4	(2,-1,-2)
39.47	2.2832	5.6	(1,-3,1)
39.59	2.2762	27.4	(2,-1,1)
39.99	2.2545	2.0	(2,1,-3)
40.40	2.2329	23.5	(0,3,-3)

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Energy Properties

Formation Energy/atom

-2.44758

eV/atom

Energy/atom

-8.08721

eV/atom

Energy above Hull

0.0599

eV/atom

Uncorrected Energy

-7.4292

eV/atom

Volume/atom

11.03

Å³

c/a Ratio

1.8145

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074690

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)

aaaeaqkj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850952

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-850952, 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   5.29808300
_cell_length_b   7.85410312
_cell_length_c   9.61347419
_cell_angle_alpha   104.76332210
_cell_angle_beta   104.22425911
_cell_angle_gamma   87.42198471
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li4 Mn6 B6 O18'
_cell_volume   374.90057572
_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  0.46715200  0.23028800  0.08227500  1.0
  Li  Li1  1  0.87340200  0.08696000  0.57347800  1.0
  Li  Li2  1  0.19128600  0.43858100  0.24806300  1.0
  Li  Li3  1  0.54126900  0.75213400  0.90630900  1.0
  Mn  Mn4  1  0.76939300  0.36670500  0.38823900  1.0
  Mn  Mn5  1  0.43377400  0.03134100  0.70772400  1.0
  Mn  Mn6  1  0.88520600  0.30042800  0.94030100  1.0
  Mn  Mn7  1  0.10742800  0.70674000  0.04506300  1.0
  Mn  Mn8  1  0.55581800  0.96067500  0.28416600  1.0
  Mn  Mn9  1  0.22216600  0.62539500  0.61728300  1.0
  B  B10  1  0.00548000  0.08086800  0.16482700  1.0
  B  B11  1  0.65025000  0.58218100  0.15780400  1.0
  B  B12  1  0.32156400  0.25203700  0.49413900  1.0
  B  B13  1  0.68456500  0.75152400  0.51372200  1.0
  B  B14  1  0.34965300  0.41874100  0.84841700  1.0
  B  B15  1  0.98659800  0.91668300  0.82572700  1.0
  O  O16  1  0.76793900  0.12097000  0.20138900  1.0
  O  O17  1  0.12132700  0.19233900  0.10792400  1.0
  O  O18  1  0.85128300  0.05318400  0.77121800  1.0
  O  O19  1  0.89589800  0.54995700  0.13016800  1.0
  O  O20  1  0.56000800  0.20101300  0.46083100  1.0
  O  O21  1  0.53793900  0.47734500  0.22088000  1.0
  O  O22  1  0.20707900  0.16614600  0.57016700  1.0
  O  O23  1  0.50751800  0.71939800  0.10653600  1.0
  O  O24  1  0.19236800  0.39267800  0.44220400  1.0
  O  O25  1  0.82413100  0.60806600  0.54856300  1.0
  O  O26  1  0.47044800  0.26508600  0.88408100  1.0
  O  O27  1  0.77767400  0.85305000  0.44206000  1.0
  O  O28  1  0.45381100  0.51399000  0.77759300  1.0
  O  O29  1  0.45608900  0.79093700  0.56263700  1.0
  O  O30  1  0.12813800  0.47377900  0.90318100  1.0
  O  O31  1  0.14223900  0.93160600  0.19691900  1.0
  O  O32  1  0.87705600  0.83111500  0.90519800  1.0
  O  O33  1  0.22868000  0.87025900  0.79574500  1.0

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