LiFe2(SiO4)2

High-Entropy Materials HEA

MP-ID: mp-780871 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

LiFe2(SiO4)2

MP-ID

mp-780871

Elements

Sites

Density

2.4739

g/cm³

Volume

1,219.45

Å³

Cell a

11.5861

Cell b

10.9729

Cell c

11.0381

α Angle

60.34

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
18.50	4.7960	14.7	(0,0,2)
18.61	4.7676	15.1	(0,2,0)
18.65	4.7572	14.7	(0,2,2)
20.04	4.4313	4.2	(1,0,2)
20.14	4.4090	4.0	(1,2,0)
20.18	4.4007	4.3	(1,2,2)
23.03	3.8621	4.9	(3,0,0)
24.09	3.6943	94.0	(2,0,2)
24.18	3.6813	100.0	(2,2,0)
24.21	3.6764	98.6	(2,2,2)
32.37	2.7655	4.7	(0,2,-2)
32.45	2.7594	4.7	(0,2,4)
32.64	2.7432	4.2	(0,4,2)
33.31	2.6900	2.0	(1,2,-2)
33.38	2.6843	2.0	(1,2,4)
33.57	2.6694	2.1	(1,4,2)
35.99	2.4957	2.2	(2,2,-2)
36.05	2.4912	2.1	(2,2,4)
36.23	2.4794	5.5	(4,0,2)
36.23	2.4793	2.2	(2,4,2)
36.29	2.4755	5.7	(4,2,0)
36.31	2.4740	5.2	(4,2,2)
37.51	2.3980	8.0	(0,0,4)
37.74	2.3838	8.7	(0,4,0)

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Energy Properties

Formation Energy/atom

-2.33462

eV/atom

Energy/atom

-7.66411

eV/atom

Energy above Hull

0.1217

eV/atom

Uncorrected Energy

-6.8943

eV/atom

Volume/atom

15.63

Å³

c/a Ratio

0.9527

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

54.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

1.4647

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.348%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8804

smaller = more stable mixing

VEC

4.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.692

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtyyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780871

Reference Citation

The crystal structure and related material properties of LiFe2(SiO4)2 were obtained from the Materials Project database (MP-ID: mp-780871, 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…

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Raw CIF Data

# generated using pymatgen
data_LiFe2(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.58614200
_cell_length_b   10.97286300
_cell_length_c   11.03805785
_cell_angle_alpha   60.34117926
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2(SiO4)2
_chemical_formula_sum   'Li6 Fe12 Si12 O48'
_cell_volume   1219.45264599
_cell_formula_units_Z   6
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  0.98795400  0.50000000  0.50000000  1.0
  Li  Li1  1  0.50137800  0.00000000  0.00000000  1.0
  Li  Li2  1  0.68075400  0.00000000  0.50000000  1.0
  Li  Li3  1  0.31872400  0.00000000  0.50000000  1.0
  Li  Li4  1  0.01619300  0.50000000  0.00000000  1.0
  Li  Li5  1  0.65392800  0.50000000  0.00000000  1.0
  Fe  Fe6  1  0.66773500  0.74667800  0.25238500  1.0
  Fe  Fe7  1  0.99844700  0.00241600  0.24936100  1.0
  Fe  Fe8  1  0.33470000  0.74661100  0.49424300  1.0
  Fe  Fe9  1  0.66751100  0.24639900  0.24607100  1.0
  Fe  Fe10  1  0.66773500  0.25332200  0.74761500  1.0
  Fe  Fe11  1  0.99893200  0.49465300  0.75271000  1.0
  Fe  Fe12  1  0.99893200  0.50534700  0.24729000  1.0
  Fe  Fe13  1  0.33228000  0.25182300  0.00026900  1.0
  Fe  Fe14  1  0.66751100  0.75360100  0.75392900  1.0
  Fe  Fe15  1  0.33470000  0.25338900  0.50575700  1.0
  Fe  Fe16  1  0.99844700  0.99758400  0.75063900  1.0
  Fe  Fe17  1  0.33228000  0.74817700  0.99973100  1.0
  Si  Si18  1  0.16258900  0.74710900  0.25262500  1.0
  Si  Si19  1  0.49867300  0.99828000  0.25422300  1.0
  Si  Si20  1  0.16258900  0.25289100  0.74737500  1.0
  Si  Si21  1  0.83407300  0.74975300  0.50322000  1.0
  Si  Si22  1  0.16768500  0.25166400  0.25348000  1.0
  Si  Si23  1  0.50270500  0.50450400  0.75314500  1.0
  Si  Si24  1  0.50270500  0.49549600  0.24685500  1.0
  Si  Si25  1  0.16768500  0.74833600  0.74652000  1.0
  Si  Si26  1  0.83407300  0.25024700  0.49678000  1.0
  Si  Si27  1  0.83330000  0.25864200  0.99939300  1.0
  Si  Si28  1  0.49867300  0.00172000  0.74577700  1.0
  Si  Si29  1  0.83330000  0.74135800  0.00060700  1.0
  O  O30  1  0.43966700  0.10602000  0.10160400  1.0
  O  O31  1  0.55936200  0.89226300  0.20654900  1.0
  O  O32  1  0.09927800  0.89663500  0.20865700  1.0
  O  O33  1  0.89273200  0.11111100  0.11193500  1.0
  O  O34  1  0.73837900  0.31437800  0.07168600  1.0
  O  O35  1  0.25434600  0.70122200  0.37929800  1.0
  O  O36  1  0.74742200  0.71660200  0.40804100  1.0
  O  O37  1  0.25415400  0.28451100  0.12563800  1.0
  O  O38  1  0.59356200  0.07165000  0.31006000  1.0
  O  O39  1  0.40469500  0.92570300  0.38207500  1.0
  O  O40  1  0.91993800  0.87939900  0.40846700  1.0
  O  O41  1  0.08314200  0.11959300  0.29018700  1.0
  O  O42  1  0.92880600  0.61347000  0.07242800  1.0
  O  O43  1  0.06902000  0.38314500  0.68836500  1.0
  O  O44  1  0.90889600  0.60456100  0.59392400  1.0
  O  O45  1  0.09125600  0.39621700  0.19797900  1.0
  O  O46  1  0.43746000  0.61136100  0.60929200  1.0
  O  O47  1  0.58093600  0.41045700  0.18811300  1.0
  O  O48  1  0.58465400  0.41018700  0.71208900  1.0
  O  O49  1  0.41530700  0.59199200  0.12063000  1.0
  O  O50  1  0.75887600  0.80286600  0.59542100  1.0
  O  O51  1  0.24187100  0.20065100  0.39784400  1.0
  O  O52  1  0.77126500  0.22108900  0.88923600  1.0
  O  O53  1  0.22574200  0.78024100  0.10731500  1.0
  O  O54  1  0.22574200  0.21975900  0.89268500  1.0
  O  O55  1  0.77126500  0.77891100  0.11076400  1.0
  O  O56  1  0.24187100  0.79934900  0.60215600  1.0
  O  O57  1  0.75887600  0.19713400  0.40457900  1.0
  O  O58  1  0.41530700  0.40800800  0.87937000  1.0
  O  O59  1  0.58465400  0.58981300  0.28791100  1.0
  O  O60  1  0.58093600  0.58954300  0.81188700  1.0
  O  O61  1  0.43746000  0.38863900  0.39070800  1.0
  O  O62  1  0.09125600  0.60378300  0.80202100  1.0
  O  O63  1  0.90889600  0.39543900  0.40607600  1.0
  O  O64  1  0.06902000  0.61685500  0.31163500  1.0
  O  O65  1  0.92880600  0.38653000  0.92757200  1.0
  O  O66  1  0.08314200  0.88040700  0.70981300  1.0
  O  O67  1  0.91993800  0.12060100  0.59153300  1.0
  O  O68  1  0.40469500  0.07429700  0.61792500  1.0
  O  O69  1  0.59356200  0.92835000  0.68994000  1.0
  O  O70  1  0.25415400  0.71548900  0.87436200  1.0
  O  O71  1  0.74742200  0.28339800  0.59195900  1.0
  O  O72  1  0.25434600  0.29877800  0.62070200  1.0
  O  O73  1  0.73837900  0.68562200  0.92831400  1.0
  O  O74  1  0.89273200  0.88888900  0.88806500  1.0
  O  O75  1  0.09927800  0.10336500  0.79134300  1.0
  O  O76  1  0.43966700  0.89398000  0.89839600  1.0
  O  O77  1  0.55936200  0.10773700  0.79345100  1.0

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