Li8Mn3Fe5(BO3)8

High-Entropy Materials HEA

MP-ID: mp-774410 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li8Mn3Fe5(BO3)8

MP-ID

mp-774410

Elements

Sites

Density

3.1938

g/cm³

Volume

504.34

Å³

Cell a

5.2301

Cell b

6.0245

Cell c

16.1748

α Angle

81.80

β Angle

89.23

γ Angle

89.05

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
5.52	16.0085	1.2	(0,0,1)
20.18	4.4005	8.5	(1,0,2)
20.39	4.3553	78.5	(1,0,-2)
20.70	4.2915	23.6	(0,1,3)
22.21	4.0021	33.6	(0,0,4)
22.56	3.9406	62.0	(1,1,1)
22.99	3.8679	14.2	(1,-1,-1)
29.44	3.0341	2.1	(1,1,-3)
29.48	3.0301	14.3	(1,-1,3)
30.47	2.9336	20.3	(0,2,2)
33.54	2.6720	100.0	(0,2,-2)
33.60	2.6669	1.7	(0,1,-5)
34.15	2.6258	31.7	(1,1,5)
34.30	2.6145	27.2	(2,0,0)
34.70	2.5851	23.8	(1,-1,-5)
34.86	2.5734	5.0	(1,-2,0)
37.68	2.3875	6.8	(1,0,6)
38.03	2.3658	17.0	(1,0,-6)
38.18	2.3574	5.8	(2,1,-1)
38.48	2.3397	3.6	(2,-1,1)
38.69	2.3270	1.5	(1,2,4)
39.34	2.2903	4.8	(1,-2,-4)
40.17	2.2448	24.4	(0,1,7)
40.77	2.2135	19.1	(2,-1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-2.39378

eV/atom

Energy/atom

-7.75407

eV/atom

Energy above Hull

0.0069

eV/atom

Uncorrected Energy

-7.0713

eV/atom

Volume/atom

10.51

Å³

c/a Ratio

3.0926

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

35.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3527

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2465

J/mol·K

Ω Parameter

0.8538

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.590%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9824

smaller = more stable mixing

VEC

3.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8405

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabujhw aaaecucu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774410

Reference Citation

The crystal structure and related material properties of Li8Mn3Fe5(BO3)8 were obtained from the Materials Project database (MP-ID: mp-774410, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li8Mn3Fe5(BO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23012900
_cell_length_b   6.02453044
_cell_length_c   16.17475335
_cell_angle_alpha   81.80383968
_cell_angle_beta   89.22531502
_cell_angle_gamma   89.04694598
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8Mn3Fe5(BO3)8
_chemical_formula_sum   'Li8 Mn3 Fe5 B8 O24'
_cell_volume   504.34397554
_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  0.84725700  0.06514900  0.39043700  1.0
  Li  Li1  1  0.15196700  0.43152900  0.11257700  1.0
  Li  Li2  1  0.65210500  0.18638900  0.85869500  1.0
  Li  Li3  1  0.34552900  0.31597400  0.63825200  1.0
  Li  Li4  1  0.65270100  0.68485500  0.36139500  1.0
  Li  Li5  1  0.34958800  0.81293000  0.14206700  1.0
  Li  Li6  1  0.84529500  0.56701000  0.88852600  1.0
  Li  Li7  1  0.15265100  0.93653300  0.60835100  1.0
  Mn  Mn8  1  0.67082900  0.27158600  0.04087600  1.0
  Mn  Mn9  1  0.16896300  0.02809300  0.78910100  1.0
  Mn  Mn10  1  0.32987800  0.72355500  0.96057200  1.0
  Fe  Fe11  1  0.33031800  0.22726200  0.45680900  1.0
  Fe  Fe12  1  0.17207500  0.52447900  0.28948700  1.0
  Fe  Fe13  1  0.82500700  0.47725800  0.70639400  1.0
  Fe  Fe14  1  0.66105300  0.77606600  0.54159400  1.0
  Fe  Fe15  1  0.82875500  0.96937100  0.21234800  1.0
  B  B16  1  0.33022700  0.03529800  0.29712800  1.0
  B  B17  1  0.82869600  0.28929100  0.54534500  1.0
  B  B18  1  0.67474100  0.46098300  0.20563600  1.0
  B  B19  1  0.17108200  0.21614500  0.95251400  1.0
  B  B20  1  0.83095700  0.78323600  0.04894300  1.0
  B  B21  1  0.32793700  0.53741800  0.79492600  1.0
  B  B22  1  0.16967800  0.71207500  0.45394700  1.0
  B  B23  1  0.66981300  0.96532200  0.70104500  1.0
  O  O24  1  0.59251100  0.01146200  0.30777100  1.0
  O  O25  1  0.18804400  0.16784700  0.34665900  1.0
  O  O26  1  0.70297200  0.17830900  0.48813000  1.0
  O  O27  1  0.28820300  0.33187500  0.01045500  1.0
  O  O28  1  0.78741500  0.07754400  0.75925900  1.0
  O  O29  1  0.81700000  0.32679000  0.15760200  1.0
  O  O30  1  0.32119600  0.08175200  0.90609200  1.0
  O  O31  1  0.08954800  0.26271200  0.55743300  1.0
  O  O32  1  0.41215500  0.48554000  0.19452200  1.0
  O  O33  1  0.91096400  0.23890800  0.93859600  1.0
  O  O34  1  0.68549300  0.42033100  0.59531400  1.0
  O  O35  1  0.20410600  0.42182700  0.73864200  1.0
  O  O36  1  0.79715100  0.57745500  0.26207700  1.0
  O  O37  1  0.31472400  0.58082100  0.40473400  1.0
  O  O38  1  0.09095000  0.76078000  0.06300800  1.0
  O  O39  1  0.58995200  0.51381800  0.80712100  1.0
  O  O40  1  0.90979400  0.74061600  0.44274900  1.0
  O  O41  1  0.68194900  0.91627400  0.09651300  1.0
  O  O42  1  0.18183200  0.66967900  0.84360000  1.0
  O  O43  1  0.20724900  0.92373100  0.24007200  1.0
  O  O44  1  0.71353000  0.66961700  0.99082000  1.0
  O  O45  1  0.29617500  0.82315500  0.51118000  1.0
  O  O46  1  0.82003500  0.83246200  0.65316400  1.0
  O  O47  1  0.40995200  0.98889000  0.68752100  1.0

Get direct link