LiFe2(BO3)2

High-Entropy Materials HEA

MP-ID: mp-764559 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LiFe2(BO3)2

MP-ID

mp-764559

Elements

Sites

Density

3.2143

g/cm³

Volume

488.20

Å³

Cell a

8.9365

Cell b

5.2832

Cell c

10.3423

α Angle

88.84

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
9.90	8.9365	1.1	(1,0,0)
19.52	4.5472	40.8	(1,1,0)
19.87	4.4683	86.5	(2,0,0)
21.21	4.1896	2.5	(1,1,1)
21.49	4.1359	98.0	(1,1,-1)
21.67	4.1017	53.6	(2,0,1)
23.84	3.7329	2.1	(0,1,2)
25.87	3.4445	64.8	(1,1,2)
26.33	3.3852	48.3	(1,1,-2)
31.61	2.8304	1.2	(2,1,-2)
32.32	2.7702	4.3	(1,1,3)
32.82	2.7291	3.9	(2,0,3)
33.94	2.6411	25.9	(0,2,0)
34.57	2.5947	71.5	(3,1,0)
34.70	2.5851	100.0	(0,0,4)
37.94	2.3716	22.7	(0,2,2)
38.59	2.3328	4.9	(0,2,-2)
38.67	2.3284	17.0	(3,1,2)
38.99	2.3098	8.5	(3,1,-2)
39.11	2.3035	1.0	(0,1,-4)
39.81	2.2644	4.4	(1,1,4)
40.00	2.2538	1.3	(3,0,3)
40.31	2.2376	10.9	(2,0,4)
40.37	2.2341	1.2	(4,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.26425

eV/atom

Energy/atom

-7.89111

eV/atom

Energy above Hull

0.0647

eV/atom

Uncorrected Energy

-7.1062

eV/atom

Volume/atom

11.10

Å³

c/a Ratio

1.1573

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

36.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.073740

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)

aaabtxas aaadzucl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764559

Reference Citation

The crystal structure and related material properties of LiFe2(BO3)2 were obtained from the Materials Project database (MP-ID: mp-764559, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93649800
_cell_length_b   5.28321300
_cell_length_c   10.34232958
_cell_angle_alpha   88.83616908
_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   488.19604153
_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  0.99078700  0.65832400  0.83658000  1.0
  Li  Li1  1  0.99532100  0.34301300  0.08614700  1.0
  Li  Li2  1  0.00921300  0.65832400  0.33658000  1.0
  Li  Li3  1  0.00467900  0.34301300  0.58614700  1.0
  Fe  Fe4  1  0.82178900  0.85128400  0.11888300  1.0
  Fe  Fe5  1  0.82497500  0.14837100  0.36970700  1.0
  Fe  Fe6  1  0.65876100  0.66682000  0.86623500  1.0
  Fe  Fe7  1  0.66376500  0.33876500  0.62525500  1.0
  Fe  Fe8  1  0.34123900  0.66682000  0.36623500  1.0
  Fe  Fe9  1  0.17821100  0.85128400  0.61888300  1.0
  Fe  Fe10  1  0.33623500  0.33876500  0.12525500  1.0
  Fe  Fe11  1  0.17502500  0.14837100  0.86970700  1.0
  B  B12  1  0.83251500  0.82828500  0.63109900  1.0
  B  B13  1  0.67477500  0.65850700  0.37710000  1.0
  B  B14  1  0.83488100  0.17685500  0.86918000  1.0
  B  B15  1  0.67075500  0.34353000  0.11580500  1.0
  B  B16  1  0.32522500  0.65850700  0.87710000  1.0
  B  B17  1  0.32924500  0.34353000  0.61580500  1.0
  B  B18  1  0.16748500  0.82828500  0.13109900  1.0
  B  B19  1  0.16511900  0.17685500  0.36918000  1.0
  O  O20  1  0.96597500  0.69813500  0.63323500  1.0
  O  O21  1  0.82612400  0.91607400  0.89670300  1.0
  O  O22  1  0.96616000  0.30406500  0.89051700  1.0
  O  O23  1  0.80351000  0.77858400  0.32899100  1.0
  O  O24  1  0.70168500  0.70287100  0.66973500  1.0
  O  O25  1  0.80180100  0.22146500  0.15897500  1.0
  O  O26  1  0.82611600  0.08244600  0.59309300  1.0
  O  O27  1  0.68912700  0.57789000  0.05330300  1.0
  O  O28  1  0.53939500  0.77053800  0.36307500  1.0
  O  O29  1  0.69301200  0.42423300  0.43846700  1.0
  O  O30  1  0.70945000  0.30730100  0.82359000  1.0
  O  O31  1  0.46060500  0.77053800  0.86307500  1.0
  O  O32  1  0.53432700  0.23622000  0.13507900  1.0
  O  O33  1  0.29831500  0.70287100  0.16973500  1.0
  O  O34  1  0.31087300  0.57789000  0.55330300  1.0
  O  O35  1  0.46567300  0.23622000  0.63507900  1.0
  O  O36  1  0.30698800  0.42423300  0.93846700  1.0
  O  O37  1  0.17387600  0.91607400  0.39670300  1.0
  O  O38  1  0.19649000  0.77858400  0.82899100  1.0
  O  O39  1  0.29055000  0.30730100  0.32359000  1.0
  O  O40  1  0.19819900  0.22146500  0.65897500  1.0
  O  O41  1  0.03402500  0.69813500  0.13323500  1.0
  O  O42  1  0.17388400  0.08244600  0.09309300  1.0
  O  O43  1  0.03384000  0.30406500  0.39051700  1.0

Get direct link