LiMn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-849262 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiMn3(BO3)3

MP-ID

mp-849262

Elements

Sites

Density

3.1208

g/cm³

Volume

370.53

Å³

Cell a

5.9200

Cell b

7.9339

Cell c

9.1201

α Angle

109.56

β Angle

107.22

γ Angle

98.61

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
17.53	5.0588	2.4	(1,-1,0)
19.67	4.5136	100.0	(0,1,1)
20.24	4.3871	32.3	(1,1,-1)
20.68	4.2955	27.6	(0,1,-2)
22.21	4.0024	79.1	(1,0,-2)
22.70	3.9167	89.7	(0,2,-1)
22.97	3.8719	16.9	(1,0,1)
24.78	3.5924	1.0	(0,2,0)
25.87	3.4442	2.8	(0,2,-2)
29.66	3.0120	1.5	(1,2,-1)
30.36	2.9444	1.1	(1,1,-3)
30.56	2.9250	15.3	(2,0,-1)
31.48	2.8417	1.3	(1,0,-3)
31.52	2.8385	16.0	(1,-2,2)
32.24	2.7763	1.1	(2,0,-2)
33.49	2.6758	47.5	(1,2,0)
33.70	2.6596	17.1	(0,0,3)
34.22	2.6207	26.1	(1,2,-3)
34.67	2.5871	2.6	(2,1,-2)
34.81	2.5772	1.0	(2,1,-1)
35.49	2.5294	77.4	(2,-2,0)
35.52	2.5273	6.6	(1,-3,1)
36.21	2.4809	3.6	(2,-1,1)
37.19	2.4178	32.2	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-2.38945

eV/atom

Energy/atom

-8.26225

eV/atom

Energy above Hull

0.0986

eV/atom

Uncorrected Energy

-7.5631

eV/atom

Volume/atom

11.58

Å³

c/a Ratio

1.5406

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.070170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.563

Element Family

Metalloid-Nonmetal

Solute Fraction

0.438

Interstitial Fraction

0.188

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1247

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3505

J/mol·K

Ω Parameter

0.7974

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.037%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9064

smaller = more stable mixing

VEC

4.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.199

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8113

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabznjy aaaeaqcu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849262

Reference Citation

The crystal structure and related material properties of LiMn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-849262, 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_LiMn3(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91996300
_cell_length_b   7.93390377
_cell_length_c   9.12010537
_cell_angle_alpha   109.56191716
_cell_angle_beta   107.21764831
_cell_angle_gamma   98.60666090
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn3(BO3)3
_chemical_formula_sum   'Li2 Mn6 B6 O18'
_cell_volume   370.52650664
_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  0.10893400  0.79239700  0.78823900  1.0
  Li  Li1  1  0.89106600  0.20760300  0.21176100  1.0
  Mn  Mn2  1  0.01838400  0.77240200  0.10164900  1.0
  Mn  Mn3  1  0.60235100  0.87013600  0.24686600  1.0
  Mn  Mn4  1  0.98161600  0.22759800  0.89835100  1.0
  Mn  Mn5  1  0.39764900  0.12986400  0.75313400  1.0
  Mn  Mn6  1  0.69849700  0.44549200  0.42139200  1.0
  Mn  Mn7  1  0.30150300  0.55450800  0.57860800  1.0
  B  B8  1  0.73684200  0.47841900  0.77268000  1.0
  B  B9  1  0.94916700  0.19702000  0.55366400  1.0
  B  B10  1  0.26315800  0.52158100  0.22732000  1.0
  B  B11  1  0.05083300  0.80298000  0.44633600  1.0
  B  B12  1  0.37983900  0.12027500  0.09511000  1.0
  B  B13  1  0.62016100  0.87972500  0.90489000  1.0
  O  O14  1  0.91020900  0.64537300  0.85537400  1.0
  O  O15  1  0.57281300  0.42666500  0.60916900  1.0
  O  O16  1  0.98420000  0.32060300  0.47490500  1.0
  O  O17  1  0.28319100  0.65133600  0.15597800  1.0
  O  O18  1  0.76148700  0.04206800  0.48038100  1.0
  O  O19  1  0.08979100  0.35462700  0.14462600  1.0
  O  O20  1  0.11177900  0.25170000  0.72117000  1.0
  O  O21  1  0.42718700  0.57333500  0.39083100  1.0
  O  O22  1  0.66340400  0.01324400  0.84115000  1.0
  O  O23  1  0.71680900  0.34866400  0.84402200  1.0
  O  O24  1  0.88822100  0.74830000  0.27883000  1.0
  O  O25  1  0.22218700  0.07788800  0.92820300  1.0
  O  O26  1  0.23851300  0.95793200  0.51961900  1.0
  O  O27  1  0.57668300  0.27396500  0.17846600  1.0
  O  O28  1  0.01580000  0.67939700  0.52509500  1.0
  O  O29  1  0.33659600  0.98675600  0.15885000  1.0
  O  O30  1  0.77781300  0.92211200  0.07179700  1.0
  O  O31  1  0.42331700  0.72603500  0.82153400  1.0

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