Li3Mn4(BO3)4

High-Entropy Materials HEA

MP-ID: mp-780669 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Mn4(BO3)4

MP-ID

mp-780669

Elements

Sites

Density

3.1329

g/cm³

Volume

504.39

Å³

Cell a

6.1718

Cell b

7.9271

Cell c

10.4761

α Angle

88.05

β Angle

87.27

γ Angle

80.26

Space Group

P-1

Point Group

-1

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
16.91	5.2417	1.9	(1,1,0)
19.96	4.4480	17.3	(1,-1,0)
20.18	4.3998	100.0	(0,1,2)
20.69	4.2936	27.0	(0,1,-2)
21.94	4.0504	54.4	(1,0,2)
22.77	3.9050	78.7	(0,2,0)
22.90	3.8834	14.8	(1,0,-2)
24.12	3.6905	1.3	(0,2,1)
29.39	3.0386	17.1	(2,0,0)
31.02	2.8828	16.6	(1,2,-2)
33.93	2.6420	32.5	(1,-2,2)
33.95	2.6403	37.0	(1,-2,-2)
34.21	2.6208	100.0	(2,2,0)
34.26	2.6175	1.1	(2,-1,1)
34.29	2.6151	26.3	(0,0,4)
35.15	2.5532	1.9	(1,3,0)
35.19	2.5503	4.7	(2,1,-2)
37.22	2.4159	10.4	(2,-1,2)
37.59	2.3927	28.4	(1,1,4)
38.12	2.3605	3.1	(2,-1,-2)
38.21	2.3555	3.8	(0,3,2)
39.05	2.3064	1.8	(0,3,-2)
39.33	2.2908	5.8	(1,1,-4)
39.70	2.2704	28.8	(1,-1,4)

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Energy Properties

Formation Energy/atom

-2.46147

eV/atom

Energy/atom

-8.04703

eV/atom

Energy above Hull

0.0479

eV/atom

Uncorrected Energy

-7.3985

eV/atom

Volume/atom

10.96

Å³

c/a Ratio

1.6974

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

38.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.075340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.522

Element Family

Metalloid-Nonmetal

Solute Fraction

0.478

Interstitial Fraction

0.174

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2135

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0893

J/mol·K

Ω Parameter

0.6526

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.106%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9767

smaller = more stable mixing

VEC

3.957

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.757

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8754

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzxab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780669

Reference Citation

The crystal structure and related material properties of Li3Mn4(BO3)4 were obtained from the Materials Project database (MP-ID: mp-780669, 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_Li3Mn4(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17175400
_cell_length_b   7.92705126
_cell_length_c   10.47604656
_cell_angle_alpha   88.04722269
_cell_angle_beta   87.26613138
_cell_angle_gamma   80.25728385
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn4(BO3)4
_chemical_formula_sum   'Li6 Mn8 B8 O24'
_cell_volume   504.38524185
_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  0.53469400  0.15305600  0.95741400  1.0
  Li  Li1  1  0.53307400  0.15291300  0.45361900  1.0
  Li  Li2  1  0.02033400  0.64021600  0.71709500  1.0
  Li  Li3  1  0.97966600  0.35978400  0.28290500  1.0
  Li  Li4  1  0.46692600  0.84708700  0.54638100  1.0
  Li  Li5  1  0.46530600  0.84694400  0.04258600  1.0
  Mn  Mn6  1  0.74645700  0.00888700  0.70115200  1.0
  Mn  Mn7  1  0.25232800  0.49708100  0.95336600  1.0
  Mn  Mn8  1  0.77230900  0.97914400  0.20080400  1.0
  Mn  Mn9  1  0.25180300  0.50834900  0.44432500  1.0
  Mn  Mn10  1  0.74819700  0.49165100  0.55567500  1.0
  Mn  Mn11  1  0.22769100  0.02085600  0.79919600  1.0
  Mn  Mn12  1  0.74767200  0.50291900  0.04663400  1.0
  Mn  Mn13  1  0.25354300  0.99111300  0.29884800  1.0
  B  B14  1  0.09424000  0.16882500  0.54275000  1.0
  B  B15  1  0.40722300  0.33964600  0.70146900  1.0
  B  B16  1  0.10038200  0.16969200  0.05555700  1.0
  B  B17  1  0.42453500  0.32428000  0.19997600  1.0
  B  B18  1  0.57546500  0.67572000  0.80002400  1.0
  B  B19  1  0.89961800  0.83030800  0.94444300  1.0
  B  B20  1  0.59277700  0.66035400  0.29853100  1.0
  B  B21  1  0.90576000  0.83117500  0.45725000  1.0
  O  O22  1  0.25495200  0.04699400  0.99678700  1.0
  O  O23  1  0.03199800  0.32855400  0.99780400  1.0
  O  O24  1  0.01289600  0.14319800  0.66639900  1.0
  O  O25  1  0.26079400  0.04890400  0.49061100  1.0
  O  O26  1  0.47706400  0.18626000  0.77122900  1.0
  O  O27  1  0.01134600  0.31941800  0.47482800  1.0
  O  O28  1  0.01754000  0.13996500  0.17933600  1.0
  O  O29  1  0.27146200  0.47319500  0.75652200  1.0
  O  O30  1  0.47937100  0.34832600  0.57212300  1.0
  O  O31  1  0.50395500  0.16774400  0.26130100  1.0
  O  O32  1  0.50267500  0.64973200  0.92987900  1.0
  O  O33  1  0.26564400  0.44186700  0.25547500  1.0
  O  O34  1  0.73435600  0.55813300  0.74452500  1.0
  O  O35  1  0.49732500  0.35026800  0.07012100  1.0
  O  O36  1  0.49604500  0.83225600  0.73869900  1.0
  O  O37  1  0.52062900  0.65167400  0.42787700  1.0
  O  O38  1  0.72853800  0.52680500  0.24347800  1.0
  O  O39  1  0.98246000  0.86003500  0.82066400  1.0
  O  O40  1  0.98865400  0.68058200  0.52517200  1.0
  O  O41  1  0.52293600  0.81374000  0.22877100  1.0
  O  O42  1  0.73920600  0.95109600  0.50938900  1.0
  O  O43  1  0.98710400  0.85680200  0.33360100  1.0
  O  O44  1  0.96800200  0.67144600  0.00219600  1.0
  O  O45  1  0.74504800  0.95300600  0.00321300  1.0

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