Li8Mn3Fe5(BO3)8

High-Entropy Materials HEA

MP-ID: mp-778158 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li8Mn3Fe5(BO3)8

MP-ID

mp-778158

Elements

Sites

Density

3.2479

g/cm³

Volume

495.95

Å³

Cell a

5.2310

Cell b

5.2398

Cell c

20.8616

α Angle

90.56

β Angle

90.84

γ Angle

119.82

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
19.53	4.5452	11.0	(0,1,-1,0)
19.56	4.5373	13.4	(1,0,-1,0)
19.60	4.5298	44.1	(1,-1,0,0)
21.17	4.1969	2.0	(0,1,-1,-2)
21.18	4.1952	1.6	(1,0,-1,-2)
21.36	4.1592	20.3	(1,-1,0,-2)
21.41	4.1502	17.8	(1,-1,0,2)
21.48	4.1370	32.3	(0,1,-1,2)
21.53	4.1267	31.3	(1,0,-1,2)
25.74	3.4615	21.9	(1,0,-1,-4)
25.75	3.4599	22.2	(0,1,-1,-4)
26.26	3.3933	14.8	(0,1,-1,4)
26.33	3.3852	14.8	(1,0,-1,4)
32.08	2.7898	2.3	(1,0,-1,-6)
32.11	2.7876	2.1	(0,1,-1,-6)
32.42	2.7615	1.4	(1,-1,0,-6)
32.52	2.7537	2.0	(1,-1,0,6)
34.17	2.6241	25.5	(1,1,-2,0)
34.23	2.6197	29.0	(1,-2,1,0)
34.29	2.6152	31.8	(2,-1,-1,0)
34.40	2.6069	100.0	(0,0,0,8)
38.01	2.3673	12.9	(1,1,-2,-4)
38.28	2.3515	7.4	(2,-1,-1,-4)
38.30	2.3499	8.1	(1,-2,1,4)

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Energy Properties

Formation Energy/atom

-2.39728

eV/atom

Energy/atom

-7.75757

eV/atom

Energy above Hull

0.0034

eV/atom

Uncorrected Energy

-7.0748

eV/atom

Volume/atom

10.33

Å³

c/a Ratio

3.9881

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

35.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.070570

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)

aaabumqo aaaecvgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778158

Reference Citation

The crystal structure and related material properties of Li8Mn3Fe5(BO3)8 were obtained from the Materials Project database (MP-ID: mp-778158, 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_Li8Mn3Fe5(BO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23097600
_cell_length_b   5.23977028
_cell_length_c   20.86160312
_cell_angle_alpha   90.55504450
_cell_angle_beta   90.84304309
_cell_angle_gamma   119.81708360
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8Mn3Fe5(BO3)8
_chemical_formula_sum   'Li8 Mn3 Fe5 B8 O24'
_cell_volume   495.95283580
_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  0.67781400  0.65278000  0.33332600  1.0
  Li  Li1  1  0.65205600  0.67575300  0.08475300  1.0
  Li  Li2  1  0.67868500  0.65171300  0.83330300  1.0
  Li  Li3  1  0.65116700  0.67576400  0.58407200  1.0
  Li  Li4  1  0.35069300  0.34006400  0.20805600  1.0
  Li  Li5  1  0.33685600  0.34634400  0.45815400  1.0
  Li  Li6  1  0.35222200  0.33968000  0.70816000  1.0
  Li  Li7  1  0.33708900  0.34587400  0.95851400  1.0
  Mn  Mn8  1  0.67159600  0.00627300  0.44180800  1.0
  Mn  Mn9  1  0.66840400  0.00353700  0.94264400  1.0
  Mn  Mn10  1  0.00213400  0.32575000  0.81633800  1.0
  Fe  Fe11  1  0.31533600  0.00082800  0.06707400  1.0
  Fe  Fe12  1  0.31490000  0.99810600  0.56679400  1.0
  Fe  Fe13  1  0.00366300  0.32067000  0.31602200  1.0
  Fe  Fe14  1  0.01195500  0.66716400  0.19132800  1.0
  Fe  Fe15  1  0.00441400  0.66683800  0.69061500  1.0
  B  B16  1  0.99515300  0.33699100  0.06400400  1.0
  B  B17  1  0.99612900  0.33730800  0.56363400  1.0
  B  B18  1  0.66770500  0.00533100  0.18798800  1.0
  B  B19  1  0.66825800  0.00827800  0.68704500  1.0
  B  B20  1  0.33726700  0.99727100  0.31235100  1.0
  B  B21  1  0.34017600  0.99749900  0.81201600  1.0
  B  B22  1  0.00500000  0.66657500  0.43764400  1.0
  B  B23  1  0.00358000  0.66587400  0.93870200  1.0
  O  O24  1  0.92977200  0.25575000  0.20790600  1.0
  O  O25  1  0.93265500  0.25785600  0.70697900  1.0
  O  O26  1  0.74040500  0.06918600  0.04979400  1.0
  O  O27  1  0.97524300  0.58201900  0.08271800  1.0
  O  O28  1  0.74114900  0.07055800  0.54931400  1.0
  O  O29  1  0.97575500  0.58268600  0.58249000  1.0
  O  O30  1  0.41755800  0.03079300  0.17350600  1.0
  O  O31  1  0.73010700  0.64231800  0.43052500  1.0
  O  O32  1  0.41910600  0.03313200  0.67269300  1.0
  O  O33  1  0.72890400  0.64114300  0.93112000  1.0
  O  O34  1  0.65465800  0.73736800  0.18132200  1.0
  O  O35  1  0.65532500  0.73983500  0.68075200  1.0
  O  O36  1  0.35896300  0.27184300  0.30585000  1.0
  O  O37  1  0.36997900  0.27342700  0.80527600  1.0
  O  O38  1  0.27009500  0.35860800  0.05756400  1.0
  O  O39  1  0.58409300  0.97896800  0.33171200  1.0
  O  O40  1  0.27081100  0.35915200  0.55710100  1.0
  O  O41  1  0.57800500  0.96666600  0.83324100  1.0
  O  O42  1  0.03844100  0.42397700  0.42199400  1.0
  O  O43  1  0.03787300  0.42348000  0.92321200  1.0
  O  O44  1  0.24664500  0.92956400  0.45932200  1.0
  O  O45  1  0.24487200  0.92942500  0.96007400  1.0
  O  O46  1  0.06965700  0.74323800  0.29828600  1.0
  O  O47  1  0.06888000  0.74794600  0.79670900  1.0

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