Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-849611 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-849611

Elements

Sites

Density

3.1368

g/cm³

Volume

751.97

Å³

Cell a

8.8244

Cell b

8.8244

Cell c

14.4046

α Angle

89.95

β Angle

89.95

γ Angle

42.10

Space Group

Point Group

Crystal System

Monoclinic

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
12.29	7.2023	4.6	(0,0,2)
12.38	7.1525	4.6	(1,1,1)
12.39	7.1466	5.3	(1,1,-1)
21.41	4.1498	91.0	(1,1,3)
21.43	4.1463	96.0	(1,1,-3)
21.58	4.1178	100.0	(2,2,0)
24.72	3.6012	9.0	(0,0,4)
24.90	3.5763	3.0	(2,2,2)
24.92	3.5733	3.8	(2,2,-2)
28.16	3.1694	21.5	(1,-1,0)
30.82	2.9009	11.8	(1,-1,2)
30.86	2.8977	16.6	(2,0,1)
30.86	2.8973	17.4	(2,0,-1)
32.93	2.7202	6.1	(1,1,5)
32.95	2.7185	9.1	(1,1,-5)
33.03	2.7121	10.6	(2,2,4)
33.06	2.7095	5.7	(2,2,-4)
33.22	2.6971	4.4	(3,3,1)
33.23	2.6962	6.1	(3,3,-1)
35.64	2.5188	61.3	(2,0,3)
35.66	2.5180	62.2	(2,0,-3)
35.75	2.5116	66.8	(3,1,0)
37.46	2.4008	23.4	(0,0,6)
37.73	2.3842	24.5	(3,3,3)

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Energy Properties

Formation Energy/atom

-2.42412

eV/atom

Energy/atom

-8.06375

eV/atom

Energy above Hull

0.0833

eV/atom

Uncorrected Energy

-7.4057

eV/atom

Volume/atom

11.06

Å³

c/a Ratio

1.6324

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

56.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074470

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)

aaabwwsk aaaedril

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849611

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-849611, 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_Li2Mn3(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82437206
_cell_length_b   8.82437206
_cell_length_c   14.40464162
_cell_angle_alpha   89.94873101
_cell_angle_beta   89.94873101
_cell_angle_gamma   42.09772979
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li8 Mn12 B12 O36'
_cell_volume   751.97271835
_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  0.14484200  0.14484200  0.49038000  1.0
  Li  Li1  1  0.17104600  0.17104600  0.86085700  1.0
  Li  Li2  1  0.39620300  0.39620300  0.98577400  1.0
  Li  Li3  1  0.68568100  0.68568100  0.15134200  1.0
  Li  Li4  1  0.42093300  0.42093300  0.36140800  1.0
  Li  Li5  1  0.64692300  0.64692300  0.48937200  1.0
  Li  Li6  1  0.89376800  0.89376800  0.99221900  1.0
  Li  Li7  1  0.93556500  0.93556500  0.64878600  1.0
  Mn  Mn8  1  0.32953600  0.83955200  0.31087300  1.0
  Mn  Mn9  1  0.31981700  0.82254800  0.00546500  1.0
  Mn  Mn10  1  0.09358800  0.59387100  0.18380000  1.0
  Mn  Mn11  1  0.08311900  0.58617000  0.81094300  1.0
  Mn  Mn12  1  0.07288500  0.57033300  0.50565800  1.0
  Mn  Mn13  1  0.34663700  0.83988900  0.68406200  1.0
  Mn  Mn14  1  0.83988900  0.34663700  0.68406200  1.0
  Mn  Mn15  1  0.57033300  0.07288500  0.50565800  1.0
  Mn  Mn16  1  0.58617000  0.08311900  0.81094300  1.0
  Mn  Mn17  1  0.59387100  0.09358800  0.18380000  1.0
  Mn  Mn18  1  0.82254800  0.31981700  0.00546500  1.0
  Mn  Mn19  1  0.83955200  0.32953600  0.31087300  1.0
  B  B20  1  0.24952400  0.24952400  0.33705700  1.0
  B  B21  1  0.24501400  0.24501400  0.66590100  1.0
  B  B22  1  0.00223700  0.50313900  0.00024400  1.0
  B  B23  1  0.25384800  0.75349100  0.50017700  1.0
  B  B24  1  0.49806700  0.49806700  0.16614700  1.0
  B  B25  1  0.49741600  0.49741600  0.83594600  1.0
  B  B26  1  0.74640600  0.74640600  0.33296500  1.0
  B  B27  1  0.75349100  0.25384800  0.50017700  1.0
  B  B28  1  0.50313900  0.00223700  0.00024400  1.0
  B  B29  1  0.75198100  0.75198100  0.66363200  1.0
  B  B30  1  0.00001500  0.00001500  0.16175900  1.0
  B  B31  1  0.99886600  0.99886600  0.83478400  1.0
  O  O32  1  0.06939300  0.06939300  0.78214700  1.0
  O  O33  1  0.01221200  0.01221200  0.25686000  1.0
  O  O34  1  0.00343100  0.00343100  0.93041800  1.0
  O  O35  1  0.06618500  0.06618500  0.10247800  1.0
  O  O36  1  0.17158000  0.17158000  0.30339700  1.0
  O  O37  1  0.16604200  0.16604200  0.62934300  1.0
  O  O38  1  0.23047400  0.76858900  0.59545100  1.0
  O  O39  1  0.41536100  0.95021700  0.94881200  1.0
  O  O40  1  0.07728700  0.57892200  0.95569800  1.0
  O  O41  1  0.33182800  0.82668800  0.45599400  1.0
  O  O42  1  0.20031800  0.66725700  0.44890100  1.0
  O  O43  1  0.51738200  0.98043900  0.09535400  1.0
  O  O44  1  0.42095800  0.42095800  0.12650900  1.0
  O  O45  1  0.31075100  0.31075100  0.60827700  1.0
  O  O46  1  0.41631500  0.41631500  0.81070400  1.0
  O  O47  1  0.50593500  0.50593500  0.26268900  1.0
  O  O48  1  0.51480600  0.51480600  0.93067600  1.0
  O  O49  1  0.55815100  0.55815100  0.77018800  1.0
  O  O50  1  0.56713700  0.56713700  0.11106300  1.0
  O  O51  1  0.67419400  0.67419400  0.62652500  1.0
  O  O52  1  0.26069000  0.26069000  0.43267000  1.0
  O  O53  1  0.25515500  0.25515500  0.76244500  1.0
  O  O54  1  0.31758100  0.31758100  0.27994900  1.0
  O  O55  1  0.66802600  0.66802600  0.29549200  1.0
  O  O56  1  0.98043900  0.51738200  0.09535400  1.0
  O  O57  1  0.66725700  0.20031800  0.44890100  1.0
  O  O58  1  0.82668800  0.33182800  0.45599400  1.0
  O  O59  1  0.57892200  0.07728700  0.95569800  1.0
  O  O60  1  0.95021700  0.41536100  0.94881200  1.0
  O  O61  1  0.76858900  0.23047400  0.59545100  1.0
  O  O62  1  0.81004400  0.81004400  0.27092200  1.0
  O  O63  1  0.75752700  0.75752700  0.42800500  1.0
  O  O64  1  0.76270300  0.76270300  0.75893400  1.0
  O  O65  1  0.82020800  0.82020800  0.60575000  1.0
  O  O66  1  0.92118100  0.92118100  0.12689800  1.0
  O  O67  1  0.92396300  0.92396300  0.79013600  1.0

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