Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-780574 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-780574

Elements

Sites

Density

3.1516

g/cm³

Volume

374.22

Å³

Cell a

5.2371

Cell b

7.8754

Cell c

9.6996

α Angle

105.40

β Angle

103.88

γ Angle

88.13

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
9.74	9.0779	1.3	(0,0,1)
17.10	5.1839	2.0	(0,1,1)
19.95	4.4508	19.6	(0,1,-2)
20.22	4.3922	100.0	(1,1,-1)
20.71	4.2887	28.5	(1,-1,0)
21.37	4.1587	1.5	(1,1,0)
22.00	4.0399	59.2	(1,0,1)
22.88	3.8874	82.6	(0,2,-1)
22.93	3.8792	14.8	(1,0,-2)
29.52	3.0260	17.3	(0,0,3)
31.23	2.8643	16.3	(1,-2,-1)
33.93	2.6422	32.4	(1,-2,2)
33.94	2.6411	39.6	(1,2,-3)
34.29	2.6150	25.4	(2,0,-1)
34.61	2.5920	94.4	(0,2,2)
35.40	2.5360	4.7	(1,-1,-3)
35.49	2.5295	2.6	(0,3,0)
37.25	2.4136	11.5	(1,-1,3)
37.71	2.3854	28.7	(2,1,0)
38.13	2.3603	2.7	(1,1,-4)
38.36	2.3463	3.2	(1,3,-2)
39.19	2.2987	2.4	(1,-3,1)
39.40	2.2871	5.6	(2,-1,-2)
39.71	2.2700	29.0	(2,-1,1)

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Energy Properties

Formation Energy/atom

-2.44393

eV/atom

Energy/atom

-8.08356

eV/atom

Energy above Hull

0.0635

eV/atom

Uncorrected Energy

-7.4255

eV/atom

Volume/atom

11.01

Å³

c/a Ratio

1.8521

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

0.074820

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)

aaadrpad aaaeavqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780574

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-780574, 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   5.23711600
_cell_length_b   7.87541850
_cell_length_c   9.69958794
_cell_angle_alpha   105.39977086
_cell_angle_beta   103.88329650
_cell_angle_gamma   88.13349091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li4 Mn6 B6 O18'
_cell_volume   374.21630292
_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  0.23156400  0.02144000  0.31681000  1.0
  Li  Li1  1  0.76843600  0.97856000  0.68319000  1.0
  Li  Li2  1  0.42301000  0.66484800  0.02466000  1.0
  Li  Li3  1  0.57699000  0.33515200  0.97534000  1.0
  Mn  Mn4  1  0.65055900  0.25536800  0.49842500  1.0
  Mn  Mn5  1  0.68910000  0.09131200  0.16187800  1.0
  Mn  Mn6  1  0.34944100  0.74463200  0.50157500  1.0
  Mn  Mn7  1  0.31090000  0.90868800  0.83812200  1.0
  Mn  Mn8  1  0.99034200  0.58057800  0.17544300  1.0
  Mn  Mn9  1  0.00965800  0.41942200  0.82455700  1.0
  B  B10  1  0.21034400  0.12757700  0.60848800  1.0
  B  B11  1  0.12635900  0.19122700  0.05383600  1.0
  B  B12  1  0.78965600  0.87242300  0.39151200  1.0
  B  B13  1  0.87364100  0.80877300  0.94616400  1.0
  B  B14  1  0.53402500  0.46807000  0.26643800  1.0
  B  B15  1  0.46597500  0.53193000  0.73356200  1.0
  O  O16  1  0.36647600  0.99936500  0.66496300  1.0
  O  O17  1  0.97654000  0.17356200  0.65397600  1.0
  O  O18  1  0.27858300  0.19533700  0.50758300  1.0
  O  O19  1  0.36027800  0.14916400  0.00307000  1.0
  O  O20  1  0.96966200  0.32145700  0.00611000  1.0
  O  O21  1  0.63352400  0.00063500  0.33503700  1.0
  O  O22  1  0.06936800  0.10952900  0.15093400  1.0
  O  O23  1  0.72141700  0.80466300  0.49241700  1.0
  O  O24  1  0.02346000  0.82643800  0.34602400  1.0
  O  O25  1  0.63972200  0.85083600  0.99693000  1.0
  O  O26  1  0.93063200  0.89047100  0.84906600  1.0
  O  O27  1  0.59378800  0.53321500  0.15899600  1.0
  O  O28  1  0.03033800  0.67854300  0.99389000  1.0
  O  O29  1  0.67152500  0.32896800  0.31035000  1.0
  O  O30  1  0.32014200  0.53067200  0.32537800  1.0
  O  O31  1  0.40621200  0.46678500  0.84100400  1.0
  O  O32  1  0.67985800  0.46932800  0.67462200  1.0
  O  O33  1  0.32847500  0.67103200  0.68965000  1.0

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