Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-778254 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-778254

Elements

Sites

Density

3.1335

g/cm³

Volume

752.76

Å³

Cell a

14.6519

Cell b

14.6519

Cell c

8.2954

α Angle

89.63

β Angle

89.63

γ Angle

25.01

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.30	7.1967	4.3	(1,1,1)
12.37	7.1552	4.6	(1,1,-1)
12.38	7.1520	4.1	(2,2,0)
21.42	4.1476	95.6	(0,0,2)
21.43	4.1458	91.2	(3,3,1)
21.56	4.1220	100.0	(3,3,-1)
24.74	3.5984	8.4	(2,2,2)
24.89	3.5776	3.4	(2,2,-2)
24.90	3.5760	2.9	(4,4,0)
28.13	3.1720	21.3	(1,-1,0)
30.81	2.9025	12.1	(2,0,1)
30.84	2.8998	17.5	(2,0,-1)
30.84	2.8996	16.9	(3,1,0)
32.95	2.7182	8.5	(1,1,3)
32.96	2.7173	6.1	(4,4,2)
33.04	2.7115	5.2	(1,1,-3)
33.05	2.7101	10.0	(5,5,1)
33.19	2.6995	5.7	(4,4,-2)
33.19	2.6990	4.3	(5,5,-1)
35.63	2.5196	61.9	(1,-1,2)
35.64	2.5192	60.8	(4,2,1)
35.72	2.5138	66.3	(4,2,-1)
37.49	2.3989	23.5	(3,3,3)
37.72	2.3851	28.2	(3,3,-3)

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Energy Properties

Formation Energy/atom

-2.42404

eV/atom

Energy/atom

-8.06367

eV/atom

Energy above Hull

0.0834

eV/atom

Uncorrected Energy

-7.4056

eV/atom

Volume/atom

11.07

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

56.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074390

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 (1)

aaaedhqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778254

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-778254, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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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   14.65184787
_cell_length_b   14.65184787
_cell_length_c   8.29543622
_cell_angle_alpha   89.62721142
_cell_angle_beta   89.62721142
_cell_angle_gamma   25.00576547
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li8 Mn12 B12 O36'
_cell_volume   752.75968303
_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  0.74631300  0.74631300  0.71294200  1.0
  Li  Li1  1  0.93035900  0.93035900  0.66048100  1.0
  Li  Li2  1  0.43135400  0.43135400  0.66236400  1.0
  Li  Li3  1  0.57505000  0.57505000  0.63201100  1.0
  Li  Li4  1  0.99604400  0.99604400  0.21050300  1.0
  Li  Li5  1  0.68064600  0.68064600  0.15711300  1.0
  Li  Li6  1  0.18021100  0.18021100  0.16614800  1.0
  Li  Li7  1  0.32567500  0.32567500  0.13021200  1.0
  Mn  Mn8  1  0.75534500  0.25636600  0.86630200  1.0
  Mn  Mn9  1  0.25636600  0.75534500  0.86630200  1.0
  Mn  Mn10  1  0.91123700  0.40638600  0.81780600  1.0
  Mn  Mn11  1  0.40638600  0.91123700  0.81780600  1.0
  Mn  Mn12  1  0.58612400  0.09037000  0.81507600  1.0
  Mn  Mn13  1  0.09037000  0.58612400  0.81507600  1.0
  Mn  Mn14  1  0.50553000  0.00580300  0.36772300  1.0
  Mn  Mn15  1  0.00580300  0.50553000  0.36772300  1.0
  Mn  Mn16  1  0.65796200  0.15814800  0.31801600  1.0
  Mn  Mn17  1  0.15814800  0.65796200  0.31801600  1.0
  Mn  Mn18  1  0.83747200  0.34002200  0.31438000  1.0
  Mn  Mn19  1  0.34002200  0.83747200  0.31438000  1.0
  B  B20  1  0.99933400  0.50022100  0.00445000  1.0
  B  B21  1  0.50022100  0.99933400  0.00445000  1.0
  B  B22  1  0.91847500  0.91847500  0.99983100  1.0
  B  B23  1  0.41768300  0.41768300  0.99229800  1.0
  B  B24  1  0.08364200  0.08364200  0.00385700  1.0
  B  B25  1  0.58668500  0.58668500  0.00004900  1.0
  B  B26  1  0.74867200  0.24937700  0.50354000  1.0
  B  B27  1  0.24937700  0.74867200  0.50354000  1.0
  B  B28  1  0.33742000  0.33742000  0.49689400  1.0
  B  B29  1  0.83371600  0.83371600  0.50642700  1.0
  B  B30  1  0.66729400  0.66729400  0.49813700  1.0
  B  B31  1  0.16867800  0.16867800  0.49404100  1.0
  O  O32  1  0.46529700  0.46529700  0.96559900  1.0
  O  O33  1  0.96681900  0.96681900  0.97841100  1.0
  O  O34  1  0.63514900  0.63514900  0.97305300  1.0
  O  O35  1  0.13188700  0.13188700  0.98177300  1.0
  O  O36  1  0.05427000  0.05427000  0.87200600  1.0
  O  O37  1  0.55706000  0.55706000  0.86571400  1.0
  O  O38  1  0.88922400  0.88922400  0.86907700  1.0
  O  O39  1  0.38834400  0.38834400  0.86012800  1.0
  O  O40  1  0.95848300  0.49671200  0.85787800  1.0
  O  O41  1  0.49671200  0.95848300  0.85787800  1.0
  O  O42  1  0.81442800  0.81442800  0.66202300  1.0
  O  O43  1  0.31922700  0.31922700  0.64860700  1.0
  O  O44  1  0.64540800  0.64540800  0.64778400  1.0
  O  O45  1  0.15464800  0.15464800  0.65351400  1.0
  O  O46  1  0.72061800  0.22373400  0.64488700  1.0
  O  O47  1  0.22373400  0.72061800  0.64488700  1.0
  O  O48  1  0.78007600  0.31333900  0.51101000  1.0
  O  O49  1  0.31333900  0.78007600  0.51101000  1.0
  O  O50  1  0.21567500  0.21567500  0.45343200  1.0
  O  O51  1  0.71582100  0.71582100  0.48945400  1.0
  O  O52  1  0.88175100  0.88175100  0.48436000  1.0
  O  O53  1  0.38634200  0.38634200  0.47255300  1.0
  O  O54  1  0.80410600  0.80410600  0.37523200  1.0
  O  O55  1  0.30826300  0.30826300  0.36224200  1.0
  O  O56  1  0.64084000  0.64084000  0.35986800  1.0
  O  O57  1  0.13657200  0.13657200  0.36988100  1.0
  O  O58  1  0.74439100  0.20978800  0.35647500  1.0
  O  O59  1  0.20978800  0.74439100  0.35647500  1.0
  O  O60  1  0.06433400  0.06433400  0.15849400  1.0
  O  O61  1  0.56873800  0.56873800  0.15248800  1.0
  O  O62  1  0.90222200  0.90222200  0.15758700  1.0
  O  O63  1  0.39795000  0.39795000  0.14548900  1.0
  O  O64  1  0.97279800  0.47324200  0.14619300  1.0
  O  O65  1  0.47324200  0.97279800  0.14619300  1.0
  O  O66  1  0.52766400  0.06497400  0.01164800  1.0
  O  O67  1  0.06497400  0.52766400  0.01164800  1.0

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