LiMn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-850395 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiMn3(BO3)3

MP-ID

mp-850395

Elements

Sites

Density

3.1128

g/cm³

Volume

371.48

Å³

Cell a

5.3349

Cell b

5.7851

Cell c

12.2583

α Angle

86.87

β Angle

79.57

γ Angle

88.52

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
17.36	5.1075	2.9	(0,1,-1)
19.64	4.5208	100.0	(1,0,-1)
20.35	4.3630	32.6	(1,0,2)
20.77	4.2777	28.5	(0,1,2)
22.15	4.0134	75.4	(0,0,3)
22.67	3.9228	88.6	(1,1,1)
23.09	3.8524	16.3	(1,-1,0)
30.55	2.9266	16.3	(1,-1,3)
31.49	2.8411	15.8	(0,2,1)
31.49	2.8408	1.1	(1,0,4)
33.63	2.6646	47.9	(2,0,1)
33.80	2.6521	17.7	(1,-1,-3)
34.38	2.6084	24.5	(1,1,4)
35.14	2.5537	76.7	(0,2,-2)
35.23	2.5474	6.9	(1,2,0)
36.21	2.4807	3.5	(1,-2,1)
37.01	2.4290	31.9	(1,0,-4)
37.42	2.4030	1.5	(2,1,0)
38.22	2.3551	13.7	(1,0,5)
39.31	2.2922	3.1	(1,2,3)
39.44	2.2850	5.0	(1,-2,-2)
39.73	2.2687	22.3	(2,-1,-1)
39.82	2.2638	22.9	(0,1,5)
39.88	2.2604	1.8	(2,0,-2)

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Energy Properties

Formation Energy/atom

-2.38973

eV/atom

Energy/atom

-8.26253

eV/atom

Energy above Hull

0.0983

eV/atom

Uncorrected Energy

-7.5633

eV/atom

Volume/atom

11.61

Å³

c/a Ratio

2.2978

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069990

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)

aaabzlxa aaaeapqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850395

Reference Citation

The crystal structure and related material properties of LiMn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-850395, 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_LiMn3(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33488400
_cell_length_b   5.78512778
_cell_length_c   12.25832751
_cell_angle_alpha   86.87116899
_cell_angle_beta   79.57211250
_cell_angle_gamma   88.52120159
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn3(BO3)3
_chemical_formula_sum   'Li2 Mn6 B6 O18'
_cell_volume   371.47639722
_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  0.57482500  0.18885700  0.51677300  1.0
  Li  Li1  1  0.23678200  0.85644200  0.18175400  1.0
  Mn  Mn2  1  0.66411300  0.03528600  0.28482900  1.0
  Mn  Mn3  1  0.68253600  0.30814200  0.04967800  1.0
  Mn  Mn4  1  0.99805600  0.36513300  0.62772700  1.0
  Mn  Mn5  1  0.99935200  0.63675700  0.39290000  1.0
  Mn  Mn6  1  0.31092600  0.67977700  0.94533900  1.0
  Mn  Mn7  1  0.33476900  0.95953200  0.71792400  1.0
  B  B8  1  0.12768400  0.14380300  0.39156300  1.0
  B  B9  1  0.20242700  0.18560200  0.94245300  1.0
  B  B10  1  0.46881300  0.46615200  0.72358200  1.0
  B  B11  1  0.53823100  0.53808400  0.27059600  1.0
  B  B12  1  0.79592800  0.80475900  0.06248200  1.0
  B  B13  1  0.87306100  0.86635200  0.60896700  1.0
  O  O14  1  0.99171000  0.02798400  0.66307200  1.0
  O  O15  1  0.35022600  0.00460900  0.88989300  1.0
  O  O16  1  0.38096300  0.13269800  0.40056800  1.0
  O  O17  1  0.95038700  0.20209600  0.93846900  1.0
  O  O18  1  0.95600500  0.28572000  0.45929800  1.0
  O  O19  1  0.36934000  0.33027500  0.65109800  1.0
  O  O20  1  0.32813500  0.34838900  0.99234000  1.0
  O  O21  1  0.68390300  0.35248200  0.21927300  1.0
  O  O22  1  0.71618000  0.45314300  0.73499500  1.0
  O  O23  1  0.29120200  0.57007500  0.26346100  1.0
  O  O24  1  0.30240800  0.61397300  0.79032200  1.0
  O  O25  1  0.67264400  0.64264900  0.01228000  1.0
  O  O26  1  0.67342100  0.69747200  0.31930600  1.0
  O  O27  1  0.02846000  0.68254900  0.56215700  1.0
  O  O28  1  0.04787100  0.79086400  0.06961000  1.0
  O  O29  1  0.62974000  0.89319800  0.59232500  1.0
  O  O30  1  0.63366400  0.97991000  0.11615900  1.0
  O  O31  1  0.03389100  0.00444500  0.31898400  1.0

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