Li2Fe(BO3)2

High-Entropy Materials HEA

MP-ID: mp-778811 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Li2Fe(BO3)2

MP-ID

mp-778811

Elements

Sites

Density

2.9986

g/cm³

Volume

414.99

Å³

Cell a

14.8194

Cell b

3.0617

Cell c

9.1556

α Angle

87.41

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

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
11.37	7.7832	100.0	(1,0,1)
15.39	5.7574	57.7	(2,0,1)
20.32	4.3698	99.6	(1,0,2)
20.43	4.3464	28.9	(3,0,1)
22.85	3.8916	2.7	(2,0,2)
24.02	3.7049	75.3	(4,0,0)
25.95	3.4338	1.6	(4,0,1)
26.56	3.3558	12.2	(3,0,2)
29.20	3.0586	23.7	(0,1,0)
29.83	2.9954	21.1	(1,1,0)
29.92	2.9862	28.7	(1,0,3)
31.00	2.8847	9.6	(1,1,1)
31.74	2.8195	12.5	(5,0,1)
31.74	2.8194	5.4	(2,0,3)
31.85	2.8100	22.3	(1,1,-1)
32.76	2.7335	1.9	(2,1,1)
33.57	2.6697	2.0	(2,1,-1)
34.49	2.6004	2.1	(3,1,0)
34.53	2.5973	62.5	(0,1,2)
34.57	2.5944	5.3	(3,0,3)
35.08	2.5583	24.5	(1,1,2)
36.06	2.4908	31.5	(0,1,-2)
36.11	2.4872	33.9	(5,0,2)
37.73	2.3845	7.2	(6,0,1)

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Energy Properties

Formation Energy/atom

-2.29846

eV/atom

Energy/atom

-7.32887

eV/atom

Energy above Hull

0.0943

eV/atom

Uncorrected Energy

-6.7491

eV/atom

Volume/atom

9.43

Å³

c/a Ratio

0.6178

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0011

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.038560

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

0.8230

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.956%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9864

smaller = more stable mixing

VEC

3.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.311

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkou aaadzpzt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778811

Reference Citation

The crystal structure and related material properties of Li2Fe(BO3)2 were obtained from the Materials Project database (MP-ID: mp-778811, 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_Li2Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.81940200
_cell_length_b   3.06169300
_cell_length_c   9.15564392
_cell_angle_alpha   87.40499503
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe(BO3)2
_chemical_formula_sum   'Li8 Fe4 B8 O24'
_cell_volume   414.98808335
_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  0.04385700  0.71380400  0.88194800  1.0
  Li  Li1  1  0.25471900  0.70714100  0.89222500  1.0
  Li  Li2  1  0.45614300  0.71380400  0.38194800  1.0
  Li  Li3  1  0.24528100  0.70714100  0.39222500  1.0
  Li  Li4  1  0.75471900  0.29285900  0.60777500  1.0
  Li  Li5  1  0.54385700  0.28619600  0.61805200  1.0
  Li  Li6  1  0.74528100  0.29285900  0.10777500  1.0
  Li  Li7  1  0.95614300  0.28619600  0.11805200  1.0
  Fe  Fe8  1  0.63153000  0.81110100  0.87273000  1.0
  Fe  Fe9  1  0.86847000  0.81110100  0.37273000  1.0
  Fe  Fe10  1  0.13153000  0.18889900  0.62727000  1.0
  Fe  Fe11  1  0.36847000  0.18889900  0.12727000  1.0
  B  B12  1  0.42406500  0.84380900  0.83536600  1.0
  B  B13  1  0.84265700  0.86577000  0.89592600  1.0
  B  B14  1  0.07593500  0.84380900  0.33536600  1.0
  B  B15  1  0.65734300  0.86577000  0.39592600  1.0
  B  B16  1  0.34265700  0.13423000  0.60407400  1.0
  B  B17  1  0.92406500  0.15619100  0.66463400  1.0
  B  B18  1  0.15734300  0.13423000  0.10407400  1.0
  B  B19  1  0.57593500  0.15619100  0.16463400  1.0
  O  O20  1  0.84805900  0.01660200  0.74904000  1.0
  O  O21  1  0.50700400  0.83043300  0.77818500  1.0
  O  O22  1  0.65194100  0.01660200  0.24904000  1.0
  O  O23  1  0.99299600  0.83043300  0.27818500  1.0
  O  O24  1  0.75901100  0.80746000  0.96112500  1.0
  O  O25  1  0.39973200  0.72470700  0.97892100  1.0
  O  O26  1  0.74098900  0.80746000  0.46112500  1.0
  O  O27  1  0.91560300  0.77365500  0.97924600  1.0
  O  O28  1  0.15945900  0.67550500  0.74748600  1.0
  O  O29  1  0.10026800  0.72470700  0.47892100  1.0
  O  O30  1  0.58439700  0.77365500  0.47924600  1.0
  O  O31  1  0.34054100  0.67550500  0.24748600  1.0
  O  O32  1  0.65945900  0.32449500  0.75251400  1.0
  O  O33  1  0.41560300  0.22634500  0.52075400  1.0
  O  O34  1  0.89973200  0.27529300  0.52107900  1.0
  O  O35  1  0.84054100  0.32449500  0.25251400  1.0
  O  O36  1  0.08439700  0.22634500  0.02075400  1.0
  O  O37  1  0.25901100  0.19254000  0.53887500  1.0
  O  O38  1  0.60026800  0.27529300  0.02107900  1.0
  O  O39  1  0.24098900  0.19254000  0.03887500  1.0
  O  O40  1  0.00700400  0.16956700  0.72181500  1.0
  O  O41  1  0.34805900  0.98339800  0.75096000  1.0
  O  O42  1  0.49299600  0.16956700  0.22181500  1.0
  O  O43  1  0.15194100  0.98339800  0.25096000  1.0

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