Li8Mn5Fe3(BO3)8

High-Entropy Materials HEA

MP-ID: mp-774396 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li8Mn5Fe3(BO3)8

MP-ID

mp-774396

Elements

Sites

Density

3.1656

g/cm³

Volume

507.90

Å³

Cell a

6.0308

Cell b

9.7382

Cell c

9.8477

α Angle

64.43

β Angle

79.23

γ Angle

78.49

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
20.12	4.4128	7.6	(0,0,2)
20.40	4.3526	79.2	(0,2,0)
20.65	4.3021	21.8	(1,-1,-1)
22.04	4.0328	34.3	(0,2,2)
22.64	3.9267	61.2	(1,1,-1)
22.94	3.8761	13.2	(1,-1,1)
29.26	3.0525	14.6	(1,1,3)
29.42	3.0362	2.5	(1,3,1)
30.45	2.9355	19.9	(2,0,0)
33.33	2.6879	1.2	(1,3,3)
33.40	2.6827	100.0	(2,2,2)
34.05	2.6334	32.5	(1,-1,-3)
34.36	2.6101	25.9	(0,2,-2)
34.60	2.5926	24.3	(1,-3,-1)
34.72	2.5836	4.9	(2,0,2)
37.39	2.4050	6.4	(0,2,4)
37.87	2.3757	18.2	(0,4,2)
38.32	2.3489	6.0	(1,3,-1)
38.38	2.3453	4.3	(1,-1,3)
38.73	2.3250	1.0	(2,0,-2)
39.25	2.2952	4.9	(2,-2,0)
39.94	2.2571	25.6	(1,-3,-3)
40.75	2.2143	19.0	(1,-3,1)
40.90	2.2064	33.9	(0,0,4)

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Energy Properties

Formation Energy/atom

-2.43863

eV/atom

Energy/atom

-7.82774

eV/atom

Energy above Hull

0.0078

eV/atom

Uncorrected Energy

-7.1695

eV/atom

Volume/atom

10.58

Å³

c/a Ratio

1.6329

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

36.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.072850

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

0.7612

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.617%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9921

smaller = more stable mixing

VEC

3.896

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.316

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8405

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabujig aaaegcdw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774396

Reference Citation

The crystal structure and related material properties of Li8Mn5Fe3(BO3)8 were obtained from the Materials Project database (MP-ID: mp-774396, 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_Li8Mn5Fe3(BO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03076100
_cell_length_b   9.73820999
_cell_length_c   9.84769558
_cell_angle_alpha   64.43309447
_cell_angle_beta   79.23444174
_cell_angle_gamma   78.49231346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8Mn5Fe3(BO3)8
_chemical_formula_sum   'Li8 Mn5 Fe3 B8 O24'
_cell_volume   507.89798460
_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  0.04630500  0.46706200  0.81681000  1.0
  Li  Li1  1  0.04493500  0.96706400  0.31470400  1.0
  Li  Li2  1  0.45563100  0.03470700  0.18506100  1.0
  Li  Li3  1  0.54478700  0.46576200  0.31333100  1.0
  Li  Li4  1  0.45432500  0.53343900  0.68579100  1.0
  Li  Li5  1  0.54455400  0.96638300  0.81525700  1.0
  Li  Li6  1  0.95409500  0.03378500  0.68381900  1.0
  Li  Li7  1  0.95264200  0.53251100  0.18262700  1.0
  Mn  Mn8  1  0.31430500  0.29352300  0.62507300  1.0
  Mn  Mn9  1  0.31303600  0.79328400  0.12452800  1.0
  Mn  Mn10  1  0.68688100  0.20696000  0.87571700  1.0
  Mn  Mn11  1  0.68578000  0.70554600  0.37307900  1.0
  Mn  Mn12  1  0.81458100  0.79356900  0.62713600  1.0
  Fe  Fe13  1  0.18265800  0.20251800  0.37435600  1.0
  Fe  Fe14  1  0.18330800  0.70901500  0.87192200  1.0
  Fe  Fe15  1  0.81957200  0.29031600  0.12970500  1.0
  B  B16  1  0.33499200  0.36784700  0.03940300  1.0
  B  B17  1  0.16660200  0.13336000  0.96537100  1.0
  B  B18  1  0.16735100  0.63243400  0.46350500  1.0
  B  B19  1  0.33272400  0.86818400  0.53886100  1.0
  B  B20  1  0.66345600  0.13354400  0.46163500  1.0
  B  B21  1  0.83357600  0.36785100  0.53431100  1.0
  B  B22  1  0.83414200  0.86738500  0.03449100  1.0
  B  B23  1  0.66684300  0.63044300  0.96309300  1.0
  O  O24  1  0.17649500  0.01514600  0.10789700  1.0
  O  O25  1  0.01452100  0.24717200  0.56066700  1.0
  O  O26  1  0.01488200  0.74550200  0.06106600  1.0
  O  O27  1  0.16004500  0.36305700  0.15581900  1.0
  O  O28  1  0.17537600  0.51564500  0.60756200  1.0
  O  O29  1  0.51726000  0.24769000  0.06562500  1.0
  O  O30  1  0.16271100  0.86186900  0.65778100  1.0
  O  O31  1  0.33707300  0.13567500  0.84790700  1.0
  O  O32  1  0.34035900  0.63464500  0.34784900  1.0
  O  O33  1  0.48304100  0.25345600  0.43406300  1.0
  O  O34  1  0.32604200  0.48532900  0.89583800  1.0
  O  O35  1  0.31901300  0.98872400  0.39699800  1.0
  O  O36  1  0.67563300  0.01660300  0.60495700  1.0
  O  O37  1  0.67641300  0.51267100  0.10539500  1.0
  O  O38  1  0.51266400  0.74868300  0.56309200  1.0
  O  O39  1  0.66294900  0.36498800  0.65203500  1.0
  O  O40  1  0.66280700  0.86562800  0.15117900  1.0
  O  O41  1  0.83614600  0.13579200  0.34488900  1.0
  O  O42  1  0.48570200  0.75161800  0.93497400  1.0
  O  O43  1  0.82407700  0.48490800  0.39135900  1.0
  O  O44  1  0.84199800  0.63466400  0.84728500  1.0
  O  O45  1  0.98632600  0.25464500  0.93939300  1.0
  O  O46  1  0.98680200  0.75376900  0.43539900  1.0
  O  O47  1  0.82458300  0.98563300  0.89138600  1.0

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