Li9Fe4(BO3)8

High-Entropy Materials HEA

MP-ID: mp-1176821 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li9Fe4(BO3)8

MP-ID

mp-1176821

Elements

Sites

Density

2.6828

g/cm³

Volume

936.28

Å³

Cell a

10.3486

Cell b

10.4481

Cell c

11.0378

α Angle

102.71

β Angle

102.80

γ Angle

119.29

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.91	9.9290	3.1	(0,0,1)
13.27	6.6735	19.5	(1,-1,-1)
13.33	6.6405	16.3	(1,-1,1)
18.77	4.7267	100.0	(1,1,0)
19.50	4.5524	16.5	(0,2,-1)
19.68	4.5099	13.1	(2,0,-1)
19.79	4.4861	79.9	(2,-2,0)
20.40	4.3531	64.8	(1,-1,-2)
20.49	4.3347	68.8	(1,-1,2)
21.14	4.2028	1.0	(0,2,0)
21.70	4.0959	5.7	(2,-2,-1)
21.78	4.0806	2.6	(2,-2,1)
21.80	4.0764	10.9	(0,2,-2)
21.93	4.0533	17.0	(2,0,-2)
25.99	3.4287	12.8	(1,-3,1)
26.02	3.4248	23.3	(0,2,1)
26.23	3.3978	24.2	(2,0,1)
26.27	3.3925	11.0	(3,-1,-1)
27.10	3.2899	8.7	(0,2,-3)
27.17	3.2816	10.8	(2,0,-3)
27.24	3.2737	12.8	(1,-3,0)
27.58	3.2345	9.2	(3,-1,0)
28.70	3.1102	5.5	(1,-1,-3)
28.80	3.1001	8.9	(1,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

-2.33686

eV/atom

Energy/atom

-7.29789

eV/atom

Energy above Hull

0.0820

eV/atom

Uncorrected Energy

-6.7310

eV/atom

Volume/atom

10.40

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.0012

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.036320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.178

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1794

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8051

J/mol·K

Ω Parameter

0.7943

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.217%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0039

smaller = more stable mixing

VEC

3.578

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.623

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8507

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedbtt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1176821

Reference Citation

The crystal structure and related material properties of Li9Fe4(BO3)8 were obtained from the Materials Project database (MP-ID: mp-1176821, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

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_Li9Fe4(BO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.34855000
_cell_length_b   10.44804888
_cell_length_c   11.03777072
_cell_angle_alpha   102.70624610
_cell_angle_beta   102.79939039
_cell_angle_gamma   119.29168856
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Fe4(BO3)8
_chemical_formula_sum   'Li18 Fe8 B16 O48'
_cell_volume   936.28142911
_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  0.12268600  0.15792700  0.93335800  1.0
  Li  Li1  1  0.39910600  0.06601900  0.61945100  1.0
  Li  Li2  1  0.23610100  0.25249500  0.32194500  1.0
  Li  Li3  1  0.42270800  0.47386300  0.83493900  1.0
  Li  Li4  1  0.10716300  0.45138600  0.38086800  1.0
  Li  Li5  1  0.48900600  0.02013600  0.15679000  1.0
  Li  Li6  1  0.99416400  0.52314600  0.16435100  1.0
  Li  Li7  1  0.01028100  0.47623700  0.83036700  1.0
  Li  Li8  1  0.50289900  0.97789800  0.82299900  1.0
  Li  Li9  1  0.47476300  0.46094300  0.11383700  1.0
  Li  Li10  1  0.70874700  0.85556400  0.86836900  1.0
  Li  Li11  1  0.89703500  0.56293900  0.62722100  1.0
  Li  Li12  1  0.79437900  0.28055400  0.41071600  1.0
  Li  Li13  1  0.29449700  0.78113300  0.40383600  1.0
  Li  Li14  1  0.73783800  0.75991200  0.34037600  1.0
  Li  Li15  1  0.61127200  0.95221400  0.37749900  1.0
  Li  Li16  1  0.79774400  0.64460100  0.11740700  1.0
  Li  Li17  1  0.98454100  0.96320400  0.09785800  1.0
  Fe  Fe18  1  0.83315500  0.14990100  0.12637300  1.0
  Fe  Fe19  1  0.33299200  0.65417600  0.12394400  1.0
  Fe  Fe20  1  0.67456000  0.35249400  0.87799500  1.0
  Fe  Fe21  1  0.17234300  0.85578300  0.88080900  1.0
  Fe  Fe22  1  0.90720600  0.08067300  0.62808600  1.0
  Fe  Fe23  1  0.40451500  0.58487900  0.62258900  1.0
  Fe  Fe24  1  0.60407900  0.42354800  0.37805400  1.0
  Fe  Fe25  1  0.10059400  0.92079700  0.37154900  1.0
  B  B26  1  0.37646400  0.18676700  0.88965200  1.0
  B  B27  1  0.07124800  0.39040300  0.61867400  1.0
  B  B28  1  0.43735800  0.11283000  0.37448600  1.0
  B  B29  1  0.84275200  0.18521400  0.86947500  1.0
  B  B30  1  0.34817100  0.69858100  0.87215300  1.0
  B  B31  1  0.13388400  0.32816100  0.12796600  1.0
  B  B32  1  0.56363100  0.40797400  0.63691000  1.0
  B  B33  1  0.06312300  0.89827400  0.62786700  1.0
  B  B34  1  0.94282100  0.09713700  0.36956100  1.0
  B  B35  1  0.44122100  0.59995900  0.36831300  1.0
  B  B36  1  0.86917900  0.68308000  0.88498200  1.0
  B  B37  1  0.66844500  0.32261700  0.13739400  1.0
  B  B38  1  0.15770100  0.81360600  0.13312600  1.0
  B  B39  1  0.57259700  0.89578800  0.61714000  1.0
  B  B40  1  0.93690900  0.61319200  0.37734700  1.0
  B  B41  1  0.64294200  0.82039200  0.12370900  1.0
  O  O42  1  0.24284100  0.06903600  0.89872800  1.0
  O  O43  1  0.09047000  0.27897100  0.65018900  1.0
  O  O44  1  0.06401300  0.08119700  0.35333800  1.0
  O  O45  1  0.48007400  0.15411000  0.84979000  1.0
  O  O46  1  0.40863700  0.33527400  0.92093700  1.0
  O  O47  1  0.32518200  0.99378800  0.40505000  1.0
  O  O48  1  0.74905800  0.08109000  0.92186900  1.0
  O  O49  1  0.25555800  0.59558800  0.92500600  1.0
  O  O50  1  0.18128600  0.49805000  0.58188600  1.0
  O  O51  1  0.10881200  0.18467200  0.11969600  1.0
  O  O52  1  0.02363300  0.35684100  0.15584600  1.0
  O  O53  1  0.57553700  0.29948300  0.68312800  1.0
  O  O54  1  0.07021600  0.79109500  0.67775300  1.0
  O  O55  1  0.56597200  0.11487400  0.36109600  1.0
  O  O56  1  0.06761600  0.61812000  0.36630600  1.0
  O  O57  1  0.45691600  0.44245500  0.65904100  1.0
  O  O58  1  0.41219700  0.22817600  0.35686300  1.0
  O  O59  1  0.94474400  0.15832400  0.82313300  1.0
  O  O60  1  0.45177500  0.67409400  0.82522300  1.0
  O  O61  1  0.83574400  0.31206400  0.86275100  1.0
  O  O62  1  0.33738300  0.82286800  0.86323400  1.0
  O  O63  1  0.83824100  0.00158300  0.42033600  1.0
  O  O64  1  0.33506000  0.50588700  0.41933600  1.0
  O  O65  1  0.74855700  0.57146700  0.91269700  1.0
  O  O66  1  0.26096200  0.43629800  0.10396800  1.0
  O  O67  1  0.66509600  0.47806900  0.57449100  1.0
  O  O68  1  0.16654900  0.96904800  0.56799200  1.0
  O  O69  1  0.67804500  0.19783100  0.14715600  1.0
  O  O70  1  0.17618600  0.69550000  0.15135700  1.0
  O  O71  1  0.57031300  0.35279500  0.18626500  1.0
  O  O72  1  0.04495300  0.82948700  0.17167300  1.0
  O  O73  1  0.59294900  0.78790300  0.65707700  1.0
  O  O74  1  0.55989300  0.57892300  0.35375200  1.0
  O  O75  1  0.94272500  0.39555100  0.62099000  1.0
  O  O76  1  0.44274100  0.89957000  0.61584700  1.0
  O  O77  1  0.92282700  0.20660900  0.33046100  1.0
  O  O78  1  0.42905400  0.71404100  0.33148300  1.0
  O  O79  1  0.97350600  0.65180400  0.84614100  1.0
  O  O80  1  0.88825000  0.82516800  0.90462000  1.0
  O  O81  1  0.83144800  0.49923400  0.41621100  1.0
  O  O82  1  0.75740400  0.42291400  0.08024400  1.0
  O  O83  1  0.24860100  0.91187600  0.07776600  1.0
  O  O84  1  0.68357800  0.00079500  0.57973100  1.0
  O  O85  1  0.63272800  0.68807300  0.13364300  1.0
  O  O86  1  0.53148600  0.85108900  0.14833000  1.0
  O  O87  1  0.95003700  0.92654000  0.63831000  1.0
  O  O88  1  0.90336300  0.71882000  0.34416000  1.0
  O  O89  1  0.76476100  0.92941000  0.09355800  1.0

Get direct link