Li8Mn5Fe3(BO3)8

High-Entropy Materials HEA

MP-ID: mp-780799 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li8Mn5Fe3(BO3)8

MP-ID

mp-780799

Elements

Sites

Density

3.1609

g/cm³

Volume

508.65

Å³

Cell a

5.2456

Cell b

6.0495

Cell c

16.1872

α Angle

82.09

β Angle

89.01

γ Angle

89.01

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
20.09	4.4189	7.0	(1,0,2)
20.38	4.3586	80.8	(1,0,-2)
20.70	4.2917	21.2	(0,1,3)
22.18	4.0078	33.9	(0,0,4)
22.48	3.9548	60.9	(1,1,1)
22.94	3.8760	13.0	(1,-1,-1)
29.31	3.0470	14.4	(1,-1,3)
29.34	3.0438	2.9	(1,1,-3)
30.38	2.9418	20.4	(0,2,2)
33.34	2.6875	100.0	(0,2,-2)
33.46	2.6779	1.2	(0,1,-5)
34.08	2.6311	33.6	(1,1,5)
34.20	2.6221	24.4	(2,0,0)
34.71	2.5845	4.7	(1,-2,0)
34.74	2.5826	24.3	(1,-1,-5)
37.55	2.3953	6.4	(1,0,6)
38.03	2.3664	17.9	(1,0,-6)
38.06	2.3645	6.3	(2,1,-1)
38.32	2.3488	4.5	(2,-1,1)
39.32	2.2912	4.9	(1,-2,-4)
40.18	2.2446	25.4	(0,1,7)
40.73	2.2152	19.4	(2,-1,-3)
40.84	2.2094	34.3	(2,0,4)
41.43	2.1793	7.7	(2,0,-4)

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Energy Properties

Formation Energy/atom

-2.43939

eV/atom

Energy/atom

-7.82851

eV/atom

Energy above Hull

0.0070

eV/atom

Uncorrected Energy

-7.1703

eV/atom

Volume/atom

10.60

Å³

c/a Ratio

3.0859

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

37.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.072740

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)

aaabuofb aaaefiln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780799

Reference Citation

The crystal structure and related material properties of Li8Mn5Fe3(BO3)8 were obtained from the Materials Project database (MP-ID: mp-780799, 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   5.24558400
_cell_length_b   6.04953980
_cell_length_c   16.18721499
_cell_angle_alpha   82.08500739
_cell_angle_beta   89.01367490
_cell_angle_gamma   89.01177461
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8Mn5Fe3(BO3)8
_chemical_formula_sum   'Li8 Mn5 Fe3 B8 O24'
_cell_volume   508.64854325
_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  0.84992200  0.06299700  0.38936800  1.0
  Li  Li1  1  0.15065700  0.43560400  0.10938300  1.0
  Li  Li2  1  0.64995500  0.18756100  0.85946900  1.0
  Li  Li3  1  0.34928700  0.31147700  0.64078600  1.0
  Li  Li4  1  0.65064400  0.68768500  0.35841300  1.0
  Li  Li5  1  0.34923600  0.81244800  0.14128300  1.0
  Li  Li6  1  0.84941300  0.56430500  0.89102600  1.0
  Li  Li7  1  0.15230800  0.93636800  0.61007700  1.0
  Mn  Mn8  1  0.66754400  0.27347000  0.04097400  1.0
  Mn  Mn9  1  0.16663700  0.52114900  0.29102800  1.0
  Mn  Mn10  1  0.83435800  0.47681100  0.71051000  1.0
  Mn  Mn11  1  0.66596300  0.77508300  0.53910000  1.0
  Mn  Mn12  1  0.33221200  0.72686200  0.95914000  1.0
  Fe  Fe13  1  0.16025300  0.02525800  0.79055700  1.0
  Fe  Fe14  1  0.33126200  0.22460800  0.46209700  1.0
  Fe  Fe15  1  0.84087100  0.97386500  0.20925100  1.0
  B  B16  1  0.33113500  0.03728900  0.29771900  1.0
  B  B17  1  0.82738900  0.28587500  0.54652400  1.0
  B  B18  1  0.67086400  0.46285800  0.20257200  1.0
  B  B19  1  0.16924300  0.21477700  0.95090500  1.0
  B  B20  1  0.83043600  0.78537500  0.04907800  1.0
  B  B21  1  0.32933700  0.53698900  0.79729600  1.0
  B  B22  1  0.17056300  0.71480400  0.45221600  1.0
  B  B23  1  0.67022000  0.96340000  0.70310100  1.0
  O  O24  1  0.59044100  0.01278700  0.30845200  1.0
  O  O25  1  0.18595500  0.16898800  0.34633000  1.0
  O  O26  1  0.70634500  0.17034800  0.48975500  1.0
  O  O27  1  0.28761000  0.33059400  0.00764700  1.0
  O  O28  1  0.79338000  0.07799400  0.75999200  1.0
  O  O29  1  0.82064600  0.32701000  0.15671500  1.0
  O  O30  1  0.31761300  0.08112200  0.90348900  1.0
  O  O31  1  0.08771600  0.26346500  0.55816300  1.0
  O  O32  1  0.41159300  0.48565500  0.18875500  1.0
  O  O33  1  0.90992700  0.23603800  0.93849800  1.0
  O  O34  1  0.68163000  0.41838100  0.59461600  1.0
  O  O35  1  0.21455100  0.41805500  0.74081000  1.0
  O  O36  1  0.78737000  0.58150700  0.25877000  1.0
  O  O37  1  0.32068000  0.57900400  0.40667300  1.0
  O  O38  1  0.09000600  0.76442700  0.06148500  1.0
  O  O39  1  0.58835800  0.51478900  0.81159100  1.0
  O  O40  1  0.91127100  0.73636700  0.43818400  1.0
  O  O41  1  0.68163800  0.91885800  0.09649000  1.0
  O  O42  1  0.17872600  0.67263500  0.84294000  1.0
  O  O43  1  0.20684600  0.92430300  0.24072100  1.0
  O  O44  1  0.71232400  0.66973700  0.99215400  1.0
  O  O45  1  0.28559500  0.83301000  0.50904500  1.0
  O  O46  1  0.81844900  0.83118100  0.65525300  1.0
  O  O47  1  0.41161900  0.98683200  0.69159800  1.0

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