Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-849410 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-849410

Elements

Sites

Density

3.1319

g/cm³

Volume

564.87

Å³

Cell a

8.3029

Cell b

8.8061

Cell c

9.5141

α Angle

110.29

β Angle

90.40

γ Angle

117.84

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
12.31	7.1882	6.0	(1,0,0)
12.34	7.1727	3.8	(1,-1,0)
12.38	7.1509	3.8	(0,1,0)
14.27	6.2056	1.8	(1,0,-1)
20.33	4.3683	1.1	(0,0,2)
21.40	4.1514	99.9	(2,-1,0)
21.47	4.1387	98.0	(1,1,0)
21.52	4.1298	100.0	(1,-2,0)
23.96	3.7148	2.1	(1,1,-2)
24.77	3.5941	5.5	(2,0,0)
24.79	3.5911	1.4	(2,0,-1)
24.83	3.5864	4.8	(2,-2,0)
24.90	3.5755	4.3	(0,2,0)
28.14	3.1710	22.5	(0,1,-3)
30.69	2.9136	7.0	(1,0,-3)
30.70	2.9122	8.3	(0,0,3)
30.82	2.9014	8.0	(1,-1,3)
30.82	2.9011	7.2	(1,1,-3)
30.97	2.8871	8.5	(1,-2,3)
30.99	2.8856	7.4	(0,2,-3)
32.95	2.7184	7.9	(3,-1,0)
32.98	2.7159	4.8	(3,-2,0)
33.02	2.7125	5.9	(2,1,0)
33.10	2.7064	8.1	(1,2,0)

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Energy Properties

Formation Energy/atom

-2.43309

eV/atom

Energy/atom

-8.07272

eV/atom

Energy above Hull

0.0744

eV/atom

Uncorrected Energy

-7.4147

eV/atom

Volume/atom

11.08

Å³

c/a Ratio

1.1459

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

42.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074360

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)

aaaefhmv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849410

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-849410, 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   8.30294000
_cell_length_b   8.80610242
_cell_length_c   9.51408798
_cell_angle_alpha   110.28972418
_cell_angle_beta   90.40216609
_cell_angle_gamma   117.83748530
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li6 Mn9 B9 O27'
_cell_volume   564.86997056
_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  0.01169400  0.71760600  0.74026300  1.0
  Li  Li1  1  0.02400200  0.72114000  0.41140600  1.0
  Li  Li2  1  0.27986400  0.30684000  0.26370400  1.0
  Li  Li3  1  0.28244600  0.29341100  0.60190300  1.0
  Li  Li4  1  0.70744700  0.98059800  0.82634000  1.0
  Li  Li5  1  0.69896000  0.98304400  0.15437500  1.0
  Mn  Mn6  1  0.63496500  0.63447200  0.54312300  1.0
  Mn  Mn7  1  0.62073200  0.60491900  0.87451900  1.0
  Mn  Mn8  1  0.66063500  0.65227800  0.21819500  1.0
  Mn  Mn9  1  0.35331400  0.01460700  0.00209900  1.0
  Mn  Mn10  1  0.36778000  0.00823900  0.33184300  1.0
  Mn  Mn11  1  0.39238100  0.00977900  0.66706800  1.0
  Mn  Mn12  1  0.97658000  0.34225600  0.44734900  1.0
  Mn  Mn13  1  0.99342700  0.36668500  0.11881300  1.0
  Mn  Mn14  1  0.99891900  0.35714400  0.78605500  1.0
  B  B15  1  0.01146300  0.99655400  0.66940200  1.0
  B  B16  1  0.32477000  0.66517600  0.39198300  1.0
  B  B17  1  0.33227900  0.66559000  0.72026400  1.0
  B  B18  1  0.01317400  0.01343200  0.33845700  1.0
  B  B19  1  0.34112000  0.67191400  0.05042600  1.0
  B  B20  1  0.98074300  0.98809500  0.99878400  1.0
  B  B21  1  0.66782700  0.33641300  0.62415000  1.0
  B  B22  1  0.66376900  0.33746500  0.27684700  1.0
  B  B23  1  0.66203600  0.32130800  0.93043300  1.0
  O  O24  1  0.07548800  0.89344400  0.94822800  1.0
  O  O25  1  0.09071800  0.90099100  0.31804700  1.0
  O  O26  1  0.10392400  0.89323900  0.63231000  1.0
  O  O27  1  0.13407500  0.55032000  0.35092700  1.0
  O  O28  1  0.14255900  0.56166600  0.68402800  1.0
  O  O29  1  0.15635900  0.54176900  0.00946500  1.0
  O  O30  1  0.39569800  0.85844900  0.46191300  1.0
  O  O31  1  0.40823900  0.86272500  0.11444400  1.0
  O  O32  1  0.42481900  0.86022600  0.77218800  1.0
  O  O33  1  0.07847900  0.17892000  0.08436500  1.0
  O  O34  1  0.10720900  0.18734500  0.71451300  1.0
  O  O35  1  0.12901000  0.20814600  0.40385300  1.0
  O  O36  1  0.44265700  0.59277600  0.36209700  1.0
  O  O37  1  0.44088000  0.57970200  0.70640300  1.0
  O  O38  1  0.47406900  0.61411900  0.03223100  1.0
  O  O39  1  0.78582600  0.89444300  0.96440600  1.0
  O  O40  1  0.82160800  0.90485500  0.65955600  1.0
  O  O41  1  0.82358800  0.93580800  0.29624200  1.0
  O  O42  1  0.47015000  0.22661000  0.23841800  1.0
  O  O43  1  0.47441600  0.21432500  0.58411800  1.0
  O  O44  1  0.46986900  0.19720100  0.87731300  1.0
  O  O45  1  0.72415100  0.51148200  0.99455400  1.0
  O  O46  1  0.73326200  0.53016500  0.69575400  1.0
  O  O47  1  0.74677000  0.53217600  0.34822600  1.0
  O  O48  1  0.77342000  0.25476400  0.24580600  1.0
  O  O49  1  0.78862300  0.27159400  0.59577200  1.0
  O  O50  1  0.78374300  0.25377400  0.91702100  1.0

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