LiFe2(BO3)2

High-Entropy Materials HEA

MP-ID: mp-764904 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LiFe2(BO3)2

MP-ID

mp-764904

Elements

Sites

Density

3.2135

g/cm³

Volume

488.31

Å³

Cell a

9.0659

Cell b

5.2638

Cell c

11.3698

α Angle

64.16

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic 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
13.05	6.7858	3.7	(1,0,1)
18.73	4.7373	5.1	(0,1,0)
19.51	4.5506	48.4	(1,1,1)
19.58	4.5329	83.1	(2,0,0)
21.16	4.1987	4.3	(1,1,0)
21.44	4.1445	57.6	(2,0,1)
21.58	4.1184	99.5	(1,1,2)
25.86	3.4450	71.7	(1,1,-1)
26.55	3.3572	50.8	(1,1,3)
27.23	3.2752	1.2	(2,1,0)
32.39	2.7640	3.8	(1,1,-2)
32.86	2.7255	5.2	(2,0,3)
34.08	2.6307	29.8	(0,2,2)
34.22	2.6205	75.7	(3,1,1)
35.08	2.5582	100.0	(0,0,4)
37.99	2.3687	23.3	(0,2,0)
38.36	2.3467	21.1	(3,1,-1)
38.85	2.3183	9.5	(3,1,3)
38.97	2.3115	5.3	(0,2,4)
39.77	2.2665	2.7	(4,0,0)
39.98	2.2551	5.0	(1,1,-3)
40.39	2.2334	45.0	(2,2,1)
40.49	2.2279	11.6	(2,0,4)
40.78	2.2128	27.8	(4,0,1)

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Energy Properties

Formation Energy/atom

-2.27946

eV/atom

Energy/atom

-7.90632

eV/atom

Energy above Hull

0.0495

eV/atom

Uncorrected Energy

-7.1214

eV/atom

Volume/atom

11.10

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.032770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

1.0317

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.911%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8852

smaller = more stable mixing

VEC

4.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.792

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtzkr aaadwvql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764904

Reference Citation

The crystal structure and related material properties of LiFe2(BO3)2 were obtained from the Materials Project database (MP-ID: mp-764904, 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

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Raw CIF Data

# generated using pymatgen
data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06588900
_cell_length_b   5.26375000
_cell_length_c   11.36978232
_cell_angle_alpha   64.15724536
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2(BO3)2
_chemical_formula_sum   'Li4 Fe8 B8 O24'
_cell_volume   488.31188441
_cell_formula_units_Z   4
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  0.25877700  0.50607400  0.15090300  1.0
  Li  Li1  1  0.24875800  0.44900500  0.89110700  1.0
  Li  Li2  1  0.75124200  0.44900500  0.39110700  1.0
  Li  Li3  1  0.74122300  0.50607400  0.65090300  1.0
  Fe  Fe4  1  0.41580200  0.96303200  0.87875000  1.0
  Fe  Fe5  1  0.41148400  0.53280300  0.63049400  1.0
  Fe  Fe6  1  0.58851600  0.53280300  0.13049400  1.0
  Fe  Fe7  1  0.58419800  0.96303200  0.37875000  1.0
  Fe  Fe8  1  0.91787700  0.02731100  0.62928800  1.0
  Fe  Fe9  1  0.08591100  0.46538300  0.37833700  1.0
  Fe  Fe10  1  0.91408900  0.46538300  0.87833700  1.0
  Fe  Fe11  1  0.08212300  0.02731100  0.12928800  1.0
  B  B12  1  0.41881800  0.47275900  0.37531800  1.0
  B  B13  1  0.58344700  0.04937100  0.62575800  1.0
  B  B14  1  0.41655300  0.04937100  0.12575800  1.0
  B  B15  1  0.58118200  0.47275900  0.87531800  1.0
  B  B16  1  0.91878300  0.52238500  0.13341900  1.0
  B  B17  1  0.91716200  0.94747700  0.38100800  1.0
  B  B18  1  0.08283800  0.94747700  0.88100800  1.0
  B  B19  1  0.08121700  0.52238500  0.63341900  1.0
  O  O20  1  0.28472500  0.39368100  0.34615600  1.0
  O  O21  1  0.42943500  0.81596200  0.09811500  1.0
  O  O22  1  0.28464900  0.19193600  0.10426100  1.0
  O  O23  1  0.46195000  0.13919200  0.67163400  1.0
  O  O24  1  0.54925000  0.38874200  0.33567500  1.0
  O  O25  1  0.45075000  0.38874200  0.83567500  1.0
  O  O26  1  0.42958600  0.64335600  0.43922900  1.0
  O  O27  1  0.57041400  0.64335600  0.93922900  1.0
  O  O28  1  0.71535100  0.19193600  0.60426100  1.0
  O  O29  1  0.57056500  0.81596200  0.59811500  1.0
  O  O30  1  0.53805000  0.13919200  0.17163400  1.0
  O  O31  1  0.78579800  0.60789000  0.15913100  1.0
  O  O32  1  0.71527500  0.39368100  0.84615600  1.0
  O  O33  1  0.95868000  0.86063800  0.83629300  1.0
  O  O34  1  0.92950200  0.17679500  0.41208700  1.0
  O  O35  1  0.78601000  0.80816200  0.39768000  1.0
  O  O36  1  0.93020400  0.35174600  0.06920500  1.0
  O  O37  1  0.06979600  0.35174600  0.56920500  1.0
  O  O38  1  0.04986000  0.60063200  0.17539600  1.0
  O  O39  1  0.95014000  0.60063200  0.67539600  1.0
  O  O40  1  0.04132000  0.86063800  0.33629300  1.0
  O  O41  1  0.21399000  0.80816200  0.89768000  1.0
  O  O42  1  0.07049800  0.17679500  0.91208700  1.0
  O  O43  1  0.21420200  0.60789000  0.65913100  1.0

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