LiMn2(BO3)2

High-Entropy Materials HEA

MP-ID: mp-780096 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiMn2(BO3)2

MP-ID

mp-780096

Elements

Sites

Density

3.1631

g/cm³

Volume

492.29

Å³

Cell a

5.3006

Cell b

9.1104

Cell c

10.5560

α Angle

100.21

β Angle

100.94

γ Angle

89.90

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
11.92	7.4269	1.1	(0,1,-1)
17.40	5.0971	1.9	(0,0,2)
18.41	4.8196	1.1	(0,1,-2)
20.02	4.4353	26.6	(1,1,0)
20.16	4.4047	100.0	(0,2,-1)
20.70	4.2914	29.2	(1,-1,-1)
21.94	4.0510	61.8	(1,-1,1)
23.00	3.8661	85.0	(1,1,-2)
23.08	3.8540	13.9	(0,2,1)
29.87	2.9915	17.1	(1,1,2)
31.59	2.8325	13.6	(1,-1,-3)
33.89	2.6450	25.9	(2,0,-1)
34.00	2.6369	42.4	(1,3,-1)
34.12	2.6281	25.4	(1,-3,0)
35.21	2.5486	84.2	(0,0,4)
35.92	2.5004	4.1	(1,1,-4)
35.93	2.4993	4.1	(0,2,3)
37.29	2.4112	13.3	(2,0,1)
37.53	2.3965	28.6	(1,-3,2)
38.40	2.3439	1.8	(1,3,1)
38.47	2.3402	2.0	(1,3,-3)
39.36	2.2890	2.6	(2,0,-3)
39.48	2.2823	26.3	(2,-2,0)
39.53	2.2797	5.1	(1,-3,-2)

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Energy Properties

Formation Energy/atom

-2.41255

eV/atom

Energy/atom

-8.16523

eV/atom

Energy above Hull

0.0908

eV/atom

Uncorrected Energy

-7.4872

eV/atom

Volume/atom

11.19

Å³

c/a Ratio

1.9915

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

36.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.073130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

0.7283

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.094%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9384

smaller = more stable mixing

VEC

4.091

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.330

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadztjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780096

Reference Citation

The crystal structure and related material properties of LiMn2(BO3)2 were obtained from the Materials Project database (MP-ID: mp-780096, 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_LiMn2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30062600
_cell_length_b   9.11041117
_cell_length_c   10.55596851
_cell_angle_alpha   100.21087679
_cell_angle_beta   100.94405470
_cell_angle_gamma   89.90257008
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2(BO3)2
_chemical_formula_sum   'Li4 Mn8 B8 O24'
_cell_volume   492.28996756
_cell_formula_units_Z   4
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  0.99073300  0.61718800  0.16782900  1.0
  Li  Li1  1  0.26047500  0.13482700  0.33371800  1.0
  Li  Li2  1  0.73952500  0.86517300  0.66628200  1.0
  Li  Li3  1  0.00926700  0.38281200  0.83217100  1.0
  Mn  Mn4  1  0.97285400  0.25476800  0.12640800  1.0
  Mn  Mn5  1  0.47633600  0.76020500  0.12417400  1.0
  Mn  Mn6  1  0.77248000  0.98669300  0.37222500  1.0
  Mn  Mn7  1  0.27614100  0.49749300  0.37665800  1.0
  Mn  Mn8  1  0.72385900  0.50250700  0.62334200  1.0
  Mn  Mn9  1  0.22752000  0.01330700  0.62777500  1.0
  Mn  Mn10  1  0.52366400  0.23979500  0.87582600  1.0
  Mn  Mn11  1  0.02714600  0.74523200  0.87359200  1.0
  B  B12  1  0.99207400  0.92793600  0.13047900  1.0
  B  B13  1  0.48670700  0.43578400  0.12527000  1.0
  B  B14  1  0.76304200  0.31311900  0.37502100  1.0
  B  B15  1  0.25898600  0.82247800  0.36934800  1.0
  B  B16  1  0.74101400  0.17752200  0.63065200  1.0
  B  B17  1  0.23695800  0.68688100  0.62497900  1.0
  B  B18  1  0.51329300  0.56421600  0.87473000  1.0
  B  B19  1  0.00792600  0.07206400  0.86952100  1.0
  O  O20  1  0.57180900  0.29660100  0.07230000  1.0
  O  O21  1  0.63725500  0.56014100  0.13663700  1.0
  O  O22  1  0.13478300  0.05444200  0.14576300  1.0
  O  O23  1  0.99914500  0.31093300  0.33282800  1.0
  O  O24  1  0.76325800  0.92389800  0.17489900  1.0
  O  O25  1  0.25274200  0.44208900  0.17146300  1.0
  O  O26  1  0.08186400  0.78698000  0.07973100  1.0
  O  O27  1  0.61615700  0.18830000  0.36458000  1.0
  O  O28  1  0.66865400  0.45121800  0.42497300  1.0
  O  O29  1  0.48339400  0.82208700  0.31934200  1.0
  O  O30  1  0.82376600  0.03629900  0.57690300  1.0
  O  O31  1  0.11264400  0.69613200  0.35506800  1.0
  O  O32  1  0.88735600  0.30386800  0.64493200  1.0
  O  O33  1  0.17623400  0.96370100  0.42309700  1.0
  O  O34  1  0.51660600  0.17791300  0.68065800  1.0
  O  O35  1  0.33134600  0.54878200  0.57502700  1.0
  O  O36  1  0.38384300  0.81170000  0.63542000  1.0
  O  O37  1  0.91813600  0.21302000  0.92026900  1.0
  O  O38  1  0.74725800  0.55791100  0.82853700  1.0
  O  O39  1  0.23674200  0.07610200  0.82510100  1.0
  O  O40  1  0.00085500  0.68906700  0.66717200  1.0
  O  O41  1  0.86521700  0.94555800  0.85423700  1.0
  O  O42  1  0.36274500  0.43985900  0.86336300  1.0
  O  O43  1  0.42819100  0.70339900  0.92770000  1.0

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