Li3Mn4(BO3)4

High-Entropy Materials HEA

MP-ID: mp-780105 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3Mn4(BO3)4

MP-ID

mp-780105

Elements

Sites

Density

3.1601

g/cm³

Volume

250.03

Å³

Cell a

5.3003

Cell b

5.8872

Cell c

9.0185

α Angle

103.52

β Angle

90.57

γ Angle

113.11

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
16.95	5.2309	1.9	(0,1,0)
19.94	4.4536	16.9	(1,0,-1)
20.39	4.3559	100.0	(0,0,2)
20.71	4.2897	27.8	(1,-1,1)
21.99	4.0425	50.4	(1,0,1)
22.89	3.8852	80.4	(1,-1,-1)
22.95	3.8758	13.5	(0,1,-2)
29.31	3.0475	17.8	(1,1,-1)
29.87	2.9917	1.3	(1,-1,-2)
31.06	2.8797	16.7	(1,-2,1)
33.89	2.6449	32.1	(2,-1,0)
34.15	2.6257	35.8	(1,0,-3)
34.29	2.6155	99.8	(0,2,0)
34.49	2.6007	28.4	(1,-1,3)
35.16	2.5522	4.9	(0,2,-2)
35.36	2.5386	1.5	(1,-2,-1)
37.13	2.4217	11.2	(2,0,0)
37.89	2.3744	26.1	(1,0,3)
38.14	2.3595	3.8	(1,1,-3)
38.57	2.3340	4.4	(1,-1,-3)
39.11	2.3034	1.9	(2,-2,0)
39.42	2.2857	5.6	(1,-2,3)
39.76	2.2673	28.8	(2,-1,2)
40.00	2.2543	1.1	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-2.45864

eV/atom

Energy/atom

-8.04420

eV/atom

Energy above Hull

0.0508

eV/atom

Uncorrected Energy

-7.3957

eV/atom

Volume/atom

10.87

Å³

c/a Ratio

1.7015

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.075990

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 (2)

aaabzlxo aaadwyzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780105

Reference Citation

The crystal structure and related material properties of Li3Mn4(BO3)4 were obtained from the Materials Project database (MP-ID: mp-780105, 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

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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   5.30025400
_cell_length_b   5.88717574
_cell_length_c   9.01846064
_cell_angle_alpha   103.51847093
_cell_angle_beta   90.56787435
_cell_angle_gamma   113.10827901
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn4(BO3)4
_chemical_formula_sum   'Li3 Mn4 B4 O12'
_cell_volume   250.02686062
_cell_formula_units_Z   1
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  0.58510800  0.31752000  0.96826500  1.0
  Li  Li1  1  0.91723300  0.65757000  0.53175700  1.0
  Li  Li2  1  0.40706600  0.67931100  0.03059400  1.0
  Mn  Mn3  1  0.54046000  0.24302100  0.30601600  1.0
  Mn  Mn4  1  0.03524300  0.23873600  0.78806900  1.0
  Mn  Mn5  1  0.95328400  0.75992900  0.20644300  1.0
  Mn  Mn6  1  0.45279500  0.74457200  0.69384400  1.0
  B  B7  1  0.55701800  0.26082300  0.63840000  1.0
  B  B8  1  0.93964300  0.73944900  0.86579900  1.0
  B  B9  1  0.05803800  0.26009300  0.12850200  1.0
  B  B10  1  0.44632100  0.74387900  0.36859600  1.0
  O  O11  1  0.60556500  0.14578800  0.75217100  1.0
  O  O12  1  0.71670700  0.29262600  0.52297800  1.0
  O  O13  1  0.83294100  0.32974100  0.14187300  1.0
  O  O14  1  0.35672100  0.36014200  0.66250200  1.0
  O  O15  1  0.12832700  0.15774100  0.23682900  1.0
  O  O16  1  0.77214300  0.70112200  0.98092500  1.0
  O  O17  1  0.21922500  0.30296800  0.00968500  1.0
  O  O18  1  0.87388500  0.82745800  0.74483900  1.0
  O  O19  1  0.65868400  0.65867300  0.36212800  1.0
  O  O20  1  0.16676500  0.67580700  0.85880500  1.0
  O  O21  1  0.28917900  0.73851900  0.48849100  1.0
  O  O22  1  0.38801500  0.83302800  0.24685300  1.0

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