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Li2Mn3(BO3)3

High-Entropy Materials HEA

MP-ID: mp-850998 · Space group: P-1 (#2)

Basic Information

Formula
Li2Mn3(BO3)3
MP-ID
mp-850998
Elements
4
Sites
34
Density
3.1511
g/cm³
Volume
374.28
ų
Cell a
5.2995
Å
Cell b
5.8421
Å
Cell c
13.3220
Å
α Angle
96.97
°
β Angle
91.04
°
γ Angle
113.56
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.13 5.1773 1.8 (0,1,-1)
19.98 4.4437 20.5 (1,0,1)
20.20 4.3961 100.0 (0,0,3)
20.66 4.2986 27.9 (1,-1,-1)
21.96 4.0482 55.1 (1,0,-2)
22.88 3.8865 82.2 (1,-1,2)
22.95 3.8752 13.5 (0,1,2)
29.59 3.0193 17.0 (1,1,0)
31.22 2.8650 15.4 (1,-2,0)
33.89 2.6450 29.4 (2,-1,0)
33.99 2.6375 38.2 (1,0,4)
34.21 2.6214 26.5 (1,-1,-4)
34.65 2.5887 92.1 (0,2,-2)
35.46 2.5314 4.6 (0,2,1)
35.50 2.5288 2.6 (1,-2,3)
37.25 2.4142 11.8 (2,0,-1)
37.62 2.3912 27.8 (1,0,-5)
38.22 2.3548 2.7 (1,1,3)
38.38 2.3455 3.4 (1,-1,5)
39.15 2.3008 2.3 (2,-2,1)
39.35 2.2895 5.5 (1,-2,-3)
39.59 2.2764 27.2 (2,-1,-3)
39.95 2.2566 2.1 (2,-1,3)
40.27 2.2396 22.8 (0,1,5)
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Energy Properties

Formation Energy/atom
-2.44457
eV/atom
Energy/atom
-8.08420
eV/atom
Energy above Hull
0.0629
eV/atom
Uncorrected Energy
-7.4261
eV/atom
Volume/atom
11.01
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
28.0050
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.074820
μB/ų

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
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-850998
Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-850998, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li2Mn3(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29948800
_cell_length_b   5.84207002
_cell_length_c   13.32200713
_cell_angle_alpha   96.96851358
_cell_angle_beta   91.03624852
_cell_angle_gamma   113.55685341
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li4 Mn6 B6 O18'
_cell_volume   374.27848883
_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  0.74830800  0.80664000  0.14338800  1.0
  Li  Li1  1  0.25169200  0.19336000  0.85661200  1.0
  Li  Li2  1  0.40413500  0.16690100  0.47888100  1.0
  Li  Li3  1  0.59586500  0.83309900  0.52111900  1.0
  Mn  Mn4  1  0.22818800  0.78044500  0.03371100  1.0
  Mn  Mn5  1  0.77181200  0.21955500  0.96628900  1.0
  Mn  Mn6  1  0.43444800  0.53681500  0.29286700  1.0
  Mn  Mn7  1  0.88512600  0.11673800  0.36260300  1.0
  Mn  Mn8  1  0.56555200  0.46318500  0.70713300  1.0
  Mn  Mn9  1  0.11487400  0.88326200  0.63739700  1.0
  B  B10  1  0.01477600  0.67279500  0.41338900  1.0
  B  B11  1  0.65625400  0.66827900  0.92710600  1.0
  B  B12  1  0.34374600  0.33172100  0.07289400  1.0
  B  B13  1  0.98522400  0.32720500  0.58661100  1.0
  B  B14  1  0.67490600  0.00338100  0.74789100  1.0
  B  B15  1  0.32509400  0.99661900  0.25210900  1.0
  O  O16  1  0.78289900  0.72915400  0.40343500  1.0
  O  O17  1  0.86362800  0.58739900  0.94559500  1.0
  O  O18  1  0.63973600  0.85405100  0.00311900  1.0
  O  O19  1  0.21718100  0.79837400  0.49114200  1.0
  O  O20  1  0.46231100  0.55722400  0.84882000  1.0
  O  O21  1  0.05055800  0.49612900  0.34206400  1.0
  O  O22  1  0.13637200  0.41260100  0.05440500  1.0
  O  O23  1  0.94944200  0.50387100  0.65793600  1.0
  O  O24  1  0.53768900  0.44277600  0.15118000  1.0
  O  O25  1  0.78281900  0.20162600  0.50885800  1.0
  O  O26  1  0.36026400  0.14594900  0.99688100  1.0
  O  O27  1  0.21710100  0.27084600  0.59656500  1.0
  O  O28  1  0.30530300  0.16710900  0.33318100  1.0
  O  O29  1  0.86602800  0.08896300  0.82797700  1.0
  O  O30  1  0.13397200  0.91103700  0.17202300  1.0
  O  O31  1  0.69469700  0.83289100  0.66681900  1.0
  O  O32  1  0.45829000  0.08342700  0.74131700  1.0
  O  O33  1  0.54171000  0.91657300  0.25868300  1.0
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