Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-780197 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-780197

Elements

Sites

Density

3.1539

g/cm³

Volume

373.95

Å³

Cell a

5.2668

Cell b

8.2526

Cell c

9.2905

α Angle

104.27

β Angle

106.19

γ Angle

91.39

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
17.05	5.1991	1.7	(0,1,1)
19.91	4.4596	17.4	(1,-1,0)
20.35	4.3647	100.0	(1,1,-1)
20.72	4.2878	27.1	(0,1,-2)
21.82	4.0735	1.4	(1,1,0)
22.00	4.0404	52.7	(0,2,-1)
22.91	3.8825	12.3	(1,0,-2)
22.94	3.8761	79.8	(1,0,1)
29.35	3.0430	17.5	(1,-2,-1)
31.18	2.8687	15.2	(0,0,3)
33.90	2.6444	31.0	(1,-2,2)
34.06	2.6326	35.2	(2,0,-1)
34.41	2.6064	27.1	(1,2,-3)
34.50	2.5996	92.7	(0,2,2)
35.24	2.5467	4.9	(1,-1,-3)
35.55	2.5252	2.0	(1,1,2)
37.13	2.4212	11.0	(1,-3,1)
37.87	2.3755	26.1	(1,3,-2)
38.06	2.3645	3.4	(2,-1,-2)
38.59	2.3331	4.0	(2,1,0)
39.21	2.2977	2.0	(1,-1,3)
39.40	2.2871	5.1	(1,1,-4)
39.73	2.2686	27.0	(0,3,-3)
39.99	2.2548	1.2	(2,-1,1)

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Energy Properties

Formation Energy/atom

-2.44173

eV/atom

Energy/atom

-8.08136

eV/atom

Energy above Hull

0.0657

eV/atom

Uncorrected Energy

-7.4233

eV/atom

Volume/atom

11.00

Å³

c/a Ratio

1.7640

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074880

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)

aaabzlzx aaaeaptw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780197

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-780197, 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   5.26676100
_cell_length_b   8.25261415
_cell_length_c   9.29052862
_cell_angle_alpha   104.26781018
_cell_angle_beta   106.18888456
_cell_angle_gamma   91.39363620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li4 Mn6 B6 O18'
_cell_volume   373.95253886
_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  0.68182600  0.29437400  0.04083100  1.0
  Li  Li1  1  0.33765900  0.95742400  0.36117700  1.0
  Li  Li2  1  0.66234100  0.04257600  0.63882300  1.0
  Li  Li3  1  0.31817400  0.70562600  0.95916900  1.0
  Mn  Mn4  1  0.78998900  0.03403400  0.21531600  1.0
  Mn  Mn5  1  0.88079800  0.63349200  0.12049400  1.0
  Mn  Mn6  1  0.55054400  0.31115600  0.44364300  1.0
  Mn  Mn7  1  0.44945600  0.68884400  0.55635700  1.0
  Mn  Mn8  1  0.11920200  0.36650800  0.87950600  1.0
  Mn  Mn9  1  0.21001100  0.96596600  0.78468400  1.0
  B  B10  1  0.22247500  0.14433100  0.10402000  1.0
  B  B11  1  0.43742500  0.52339900  0.22220900  1.0
  B  B12  1  0.10640000  0.17425100  0.55409700  1.0
  B  B13  1  0.89360000  0.82574900  0.44590300  1.0
  B  B14  1  0.56257500  0.47660100  0.77779100  1.0
  B  B15  1  0.77752500  0.85566900  0.89598000  1.0
  O  O16  1  0.96487000  0.16171800  0.10019000  1.0
  O  O17  1  0.68445800  0.82547700  0.01674000  1.0
  O  O18  1  0.25038400  0.57022000  0.10248300  1.0
  O  O19  1  0.40719700  0.10432100  0.22832400  1.0
  O  O20  1  0.68224900  0.49007300  0.20911200  1.0
  O  O21  1  0.36759100  0.49980200  0.34998500  1.0
  O  O22  1  0.90424900  0.20314600  0.43290600  1.0
  O  O23  1  0.96959500  0.84644500  0.31692500  1.0
  O  O24  1  0.35947600  0.15318500  0.54632300  1.0
  O  O25  1  0.64052400  0.84681500  0.45367700  1.0
  O  O26  1  0.03040500  0.15355500  0.68307500  1.0
  O  O27  1  0.09575100  0.79685400  0.56709400  1.0
  O  O28  1  0.63240900  0.50019800  0.65001500  1.0
  O  O29  1  0.31775100  0.50992700  0.79088800  1.0
  O  O30  1  0.59280300  0.89567900  0.77167600  1.0
  O  O31  1  0.74961600  0.42978000  0.89751700  1.0
  O  O32  1  0.31554200  0.17452300  0.98326000  1.0
  O  O33  1  0.03513000  0.83828200  0.89981000  1.0

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