Li3Mn4(BO3)4

High-Entropy Materials HEA

MP-ID: mp-780655 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Mn4(BO3)4

MP-ID

mp-780655

Elements

Sites

Density

3.1332

g/cm³

Volume

504.35

Å³

Cell a

7.9052

Cell b

8.2926

Cell c

9.1932

α Angle

66.60

β Angle

65.77

γ Angle

80.33

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
16.89	5.2490	2.0	(1,1,0)
19.93	4.4560	17.1	(1,1,2)
20.24	4.3884	99.7	(1,-1,1)
20.71	4.2891	27.7	(1,-1,-1)
21.93	4.0525	53.5	(0,2,1)
22.79	3.9022	80.3	(0,0,2)
22.91	3.8813	14.4	(2,0,1)
29.30	3.0479	17.4	(2,2,2)
31.03	2.8818	16.5	(2,0,-1)
33.91	2.6438	32.6	(0,2,3)
33.98	2.6381	36.8	(2,0,3)
34.16	2.6245	100.0	(2,2,0)
34.37	2.6091	27.1	(2,-2,0)
35.15	2.5530	4.8	(3,1,1)
35.17	2.5518	1.8	(1,1,-2)
37.13	2.4212	10.7	(1,3,3)
37.66	2.3886	28.3	(1,-3,0)
38.09	2.3627	3.4	(3,1,3)
38.27	2.3516	4.0	(1,-1,3)
39.07	2.3055	1.9	(1,-1,-3)
39.39	2.2875	5.7	(3,-1,0)
39.72	2.2692	29.4	(1,-3,-2)
39.89	2.2601	1.2	(1,1,4)
40.37	2.2343	24.6	(3,-1,2)

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Energy Properties

Formation Energy/atom

-2.46035

eV/atom

Energy/atom

-8.04591

eV/atom

Energy above Hull

0.0491

eV/atom

Uncorrected Energy

-7.3974

eV/atom

Volume/atom

10.96

Å³

c/a Ratio

1.1629

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

38.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.075350

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)

aaadzxdm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780655

Reference Citation

The crystal structure and related material properties of Li3Mn4(BO3)4 were obtained from the Materials Project database (MP-ID: mp-780655, 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   7.90520200
_cell_length_b   8.29255761
_cell_length_c   9.19324457
_cell_angle_alpha   66.60314644
_cell_angle_beta   65.76537806
_cell_angle_gamma   80.33208723
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn4(BO3)4
_chemical_formula_sum   'Li6 Mn8 B8 O24'
_cell_volume   504.35185168
_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  0.86609700  0.95146200  0.15197300  1.0
  Li  Li1  1  0.13390300  0.04853800  0.84802700  1.0
  Li  Li2  1  0.36143200  0.79323100  0.36367600  1.0
  Li  Li3  1  0.63856800  0.20676900  0.63632400  1.0
  Li  Li4  1  0.36045700  0.45206200  0.15377800  1.0
  Li  Li5  1  0.63954300  0.54793800  0.84622200  1.0
  Mn  Mn6  1  0.82772000  0.92178900  0.49777700  1.0
  Mn  Mn7  1  0.92675900  0.32407800  0.01650700  1.0
  Mn  Mn8  1  0.42391600  0.83048900  0.99513900  1.0
  Mn  Mn9  1  0.17228000  0.07821100  0.50222300  1.0
  Mn  Mn10  1  0.31643700  0.42324500  0.50854000  1.0
  Mn  Mn11  1  0.07324100  0.67592200  0.98349300  1.0
  Mn  Mn12  1  0.57608400  0.16951100  0.00486100  1.0
  Mn  Mn13  1  0.68356300  0.57675500  0.49146000  1.0
  B  B14  1  0.83098600  0.94131900  0.82746300  1.0
  B  B15  1  0.91953500  0.32120300  0.67694300  1.0
  B  B16  1  0.42581600  0.82642700  0.65941400  1.0
  B  B17  1  0.16901400  0.05868100  0.17253700  1.0
  B  B18  1  0.33549400  0.42282200  0.83592600  1.0
  B  B19  1  0.08046500  0.67879700  0.32305700  1.0
  B  B20  1  0.57418400  0.17357300  0.34058600  1.0
  B  B21  1  0.66450600  0.57717800  0.16407400  1.0
  O  O22  1  0.90237600  0.90031900  0.95265900  1.0
  O  O23  1  0.82108800  0.34900300  0.83140100  1.0
  O  O24  1  0.93504000  0.92262300  0.67139100  1.0
  O  O25  1  0.90561600  0.76437500  0.34470100  1.0
  O  O26  1  0.84661500  0.36176100  0.55602300  1.0
  O  O27  1  0.09438400  0.23562500  0.65529900  1.0
  O  O28  1  0.84495900  0.51026900  0.13086100  1.0
  O  O29  1  0.31102500  0.84880100  0.81559900  1.0
  O  O30  1  0.06496000  0.07737700  0.32860900  1.0
  O  O31  1  0.15504100  0.48973100  0.86913900  1.0
  O  O32  1  0.36654400  0.87467400  0.52856700  1.0
  O  O33  1  0.09762400  0.09968100  0.04734100  1.0
  O  O34  1  0.41396500  0.39390400  0.95356600  1.0
  O  O35  1  0.15338500  0.63823900  0.44397700  1.0
  O  O36  1  0.34758900  0.98721700  0.14828700  1.0
  O  O37  1  0.43683400  0.39309700  0.68320000  1.0
  O  O38  1  0.17891200  0.65099700  0.16859900  1.0
  O  O39  1  0.65241100  0.01278300  0.85171300  1.0
  O  O40  1  0.39946800  0.25699700  0.35206400  1.0
  O  O41  1  0.63345600  0.12532600  0.47143300  1.0
  O  O42  1  0.60053200  0.74300300  0.64793600  1.0
  O  O43  1  0.56316600  0.60690300  0.31680000  1.0
  O  O44  1  0.68897500  0.15119900  0.18440100  1.0
  O  O45  1  0.58603500  0.60609600  0.04643400  1.0

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