LiMn2(BO3)2

High-Entropy Materials HEA

MP-ID: mp-780500 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiMn2(BO3)2

MP-ID

mp-780500

Elements

Sites

Density

3.1282

g/cm³

Volume

497.78

Å³

Cell a

5.2945

Cell b

5.7937

Cell c

17.9474

α Angle

83.84

β Angle

82.20

γ Angle

66.09

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
17.22	5.1495	2.8	(0,1,1)
20.01	4.4379	100.0	(0,0,4)
20.07	4.4246	28.2	(1,0,2)
20.74	4.2830	29.0	(1,1,-1)
21.87	4.0631	59.7	(1,0,-2)
22.76	3.9079	82.3	(1,1,3)
23.20	3.8342	13.9	(0,1,-3)
29.92	2.9867	16.1	(1,-1,1)
31.49	2.8413	13.9	(1,2,0)
33.92	2.6432	40.6	(1,0,6)
33.92	2.6430	23.2	(2,1,1)
34.15	2.6253	23.9	(1,1,-5)
34.84	2.5748	80.0	(0,2,2)
35.37	2.5375	5.1	(1,2,4)
36.00	2.4946	3.8	(0,2,-2)
37.25	2.4139	28.9	(1,0,-6)
37.35	2.4075	14.5	(2,0,0)
37.96	2.3703	2.1	(1,1,7)
38.59	2.3332	1.1	(1,-1,5)
39.19	2.2989	3.3	(2,2,2)
39.54	2.2795	22.7	(2,1,-3)
39.70	2.2704	4.9	(1,2,-4)
39.85	2.2622	4.5	(2,1,5)
40.32	2.2367	21.2	(0,1,-7)

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Energy Properties

Formation Energy/atom

-2.42417

eV/atom

Energy/atom

-8.17685

eV/atom

Energy above Hull

0.0792

eV/atom

Uncorrected Energy

-7.4989

eV/atom

Volume/atom

11.31

Å³

c/a Ratio

3.3898

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

35.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.072320

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 (2)

aaadrvae aaadzwae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780500

Reference Citation

The crystal structure and related material properties of LiMn2(BO3)2 were obtained from the Materials Project database (MP-ID: mp-780500, 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_LiMn2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29448500
_cell_length_b   5.79367823
_cell_length_c   17.94741757
_cell_angle_alpha   83.83727860
_cell_angle_beta   82.20085083
_cell_angle_gamma   66.08554778
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2(BO3)2
_chemical_formula_sum   'Li4 Mn8 B8 O24'
_cell_volume   497.77819228
_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  0.06566800  0.90254000  0.76683300  1.0
  Li  Li1  1  0.42342400  0.84888700  0.48548300  1.0
  Li  Li2  1  0.42669800  0.34818900  0.98665500  1.0
  Li  Li3  1  0.92186500  0.10099600  0.23628300  1.0
  Mn  Mn4  1  0.53570700  0.89351200  0.85155500  1.0
  Mn  Mn5  1  0.96298300  0.85467100  0.40284300  1.0
  Mn  Mn6  1  0.96346200  0.34830500  0.90246400  1.0
  Mn  Mn7  1  0.47063900  0.59019600  0.65810100  1.0
  Mn  Mn8  1  0.52926000  0.40731900  0.34823300  1.0
  Mn  Mn9  1  0.03034100  0.65840700  0.09646800  1.0
  Mn  Mn10  1  0.03689600  0.15502100  0.59733400  1.0
  Mn  Mn11  1  0.46191500  0.10251000  0.15406400  1.0
  B  B12  1  0.94799500  0.69417100  0.56406800  1.0
  B  B13  1  0.45349900  0.93934200  0.31535600  1.0
  B  B14  1  0.05610400  0.80687500  0.93039000  1.0
  B  B15  1  0.44431900  0.43714000  0.82088000  1.0
  B  B16  1  0.54895300  0.56098000  0.18172000  1.0
  B  B17  1  0.95294900  0.18599100  0.06601700  1.0
  B  B18  1  0.54693300  0.06004700  0.68805100  1.0
  B  B19  1  0.05071100  0.31113700  0.43174400  1.0
  O  O20  1  0.69564200  0.98170600  0.74785200  1.0
  O  O21  1  0.86503800  0.71317600  0.91516100  1.0
  O  O22  1  0.34590700  0.96563900  0.67653800  1.0
  O  O23  1  0.09702300  0.98516300  0.87372500  1.0
  O  O24  1  0.79899500  0.78192900  0.50261000  1.0
  O  O25  1  0.20822500  0.71684900  0.98886000  1.0
  O  O26  1  0.86246600  0.54504600  0.61941900  1.0
  O  O27  1  0.37250900  0.80237900  0.37668800  1.0
  O  O28  1  0.64884300  0.51135400  0.83414700  1.0
  O  O29  1  0.16857700  0.75661200  0.57429800  1.0
  O  O30  1  0.59445500  0.74834400  0.13130600  1.0
  O  O31  1  0.29369100  0.53284300  0.76018500  1.0
  O  O32  1  0.69524300  0.46313100  0.24130900  1.0
  O  O33  1  0.37551000  0.27897300  0.87825200  1.0
  O  O34  1  0.86257100  0.21791500  0.41293000  1.0
  O  O35  1  0.36230800  0.46690100  0.16200500  1.0
  O  O36  1  0.59583600  0.23451300  0.63371000  1.0
  O  O37  1  0.09523600  0.49885300  0.38161200  1.0
  O  O38  1  0.80514900  0.25619400  0.00480300  1.0
  O  O39  1  0.20111600  0.21184900  0.49078400  1.0
  O  O40  1  0.87430900  0.04865400  0.12788500  1.0
  O  O41  1  0.67830100  0.99973700  0.32053100  1.0
  O  O42  1  0.17390600  0.25289900  0.07149700  1.0
  O  O43  1  0.29955100  0.02044100  0.25498600  1.0

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