LiFe(Si2O5)3

High-Entropy Materials HEA

MP-ID: mp-775750 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

LiFe(Si2O5)3

MP-ID

mp-775750

Elements

Sites

Density

2.5078

g/cm³

Volume

1,248.28

Å³

Cell a

11.2381

Cell b

11.2381

Cell c

10.0176

α Angle

90.00

β Angle

90.00

γ Angle

99.37

Space Group

Cmce

Point Group

mmm

Crystal System

Orthorhombic

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
10.32	8.5692	20.4	(1,-1,0)
12.17	7.2708	16.0	(1,1,0)
13.60	6.5118	6.7	(1,-1,1)
15.99	5.5440	18.6	(2,0,0)
17.71	5.0088	6.5	(0,0,2)
18.29	4.8507	86.0	(2,0,1)
19.45	4.5647	7.3	(1,0,2)
20.54	4.3243	100.0	(1,-1,2)
20.73	4.2846	52.9	(2,-2,0)
21.54	4.1248	35.8	(1,1,2)
22.57	3.9394	18.7	(2,-2,1)
24.41	3.6459	17.6	(2,-1,2)
24.49	3.6354	56.2	(2,2,0)
25.72	3.4637	35.1	(3,-1,1)
26.64	3.3467	8.2	(3,1,0)
27.39	3.2559	2.4	(2,-2,2)
27.90	3.1974	34.4	(1,0,3)
28.11	3.1742	56.0	(3,1,1)
28.19	3.1653	35.1	(3,-2,1)
30.05	2.9740	1.9	(3,0,2)
30.07	2.9715	19.6	(3,-1,2)
30.38	2.9421	29.8	(2,2,2)
31.27	2.8604	20.9	(2,0,3)
31.32	2.8564	1.0	(3,-3,0)

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Energy Properties

Formation Energy/atom

-2.80058

eV/atom

Energy/atom

-7.89407

eV/atom

Energy above Hull

0.1100

eV/atom

Uncorrected Energy

-7.3479

eV/atom

Volume/atom

13.57

Å³

c/a Ratio

0.8914

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9982

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.652

Element Family

Metalloid-Nonmetal

Solute Fraction

0.348

Interstitial Fraction

0.261

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9020

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4989

J/mol·K

Ω Parameter

1.8492

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.356%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8122

smaller = more stable mixing

VEC

4.043

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.329

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6506

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtvsl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775750

Reference Citation

The crystal structure and related material properties of LiFe(Si2O5)3 were obtained from the Materials Project database (MP-ID: mp-775750, 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_LiFe(Si2O5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.23808104
_cell_length_b   11.23808104
_cell_length_c   10.01759200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.37228103
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe(Si2O5)3
_chemical_formula_sum   'Li4 Fe4 Si24 O60'
_cell_volume   1248.27779810
_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  0.24906700  0.24906700  0.50000000  1.0
  Li  Li1  1  0.25093300  0.25093300  0.00000000  1.0
  Li  Li2  1  0.74906700  0.74906700  0.00000000  1.0
  Li  Li3  1  0.75093300  0.75093300  0.50000000  1.0
  Fe  Fe4  1  0.15993800  0.34006200  0.75000000  1.0
  Fe  Fe5  1  0.34006200  0.15993800  0.25000000  1.0
  Fe  Fe6  1  0.65993800  0.84006200  0.75000000  1.0
  Fe  Fe7  1  0.84006200  0.65993800  0.25000000  1.0
  Si  Si8  1  0.02444800  0.75905300  0.99203700  1.0
  Si  Si9  1  0.07593500  0.70687800  0.45477900  1.0
  Si  Si10  1  0.04433400  0.17361300  0.30331700  1.0
  Si  Si11  1  0.24094700  0.97555200  0.99203700  1.0
  Si  Si12  1  0.20687800  0.57593500  0.95477900  1.0
  Si  Si13  1  0.29312200  0.92406500  0.45477900  1.0
  Si  Si14  1  0.25905300  0.52444800  0.49203700  1.0
  Si  Si15  1  0.17361300  0.04433400  0.69668300  1.0
  Si  Si16  1  0.32638700  0.45566600  0.19668300  1.0
  Si  Si17  1  0.42406500  0.79312200  0.95477900  1.0
  Si  Si18  1  0.47555200  0.74094700  0.49203700  1.0
  Si  Si19  1  0.45566600  0.32638700  0.80331700  1.0
  Si  Si20  1  0.54433400  0.67361300  0.19668300  1.0
  Si  Si21  1  0.52444800  0.25905300  0.50796300  1.0
  Si  Si22  1  0.57593500  0.20687800  0.04522100  1.0
  Si  Si23  1  0.67361300  0.54433400  0.80331700  1.0
  Si  Si24  1  0.82638700  0.95566600  0.30331700  1.0
  Si  Si25  1  0.74094700  0.47555200  0.50796300  1.0
  Si  Si26  1  0.70687800  0.07593500  0.54522100  1.0
  Si  Si27  1  0.79312200  0.42406500  0.04522100  1.0
  Si  Si28  1  0.75905300  0.02444800  0.00796300  1.0
  Si  Si29  1  0.95566600  0.82638700  0.69668300  1.0
  Si  Si30  1  0.92406500  0.29312200  0.54522100  1.0
  Si  Si31  1  0.97555200  0.24094700  0.00796300  1.0
  O  O32  1  0.04342900  0.95657100  0.69211300  1.0
  O  O33  1  0.99896400  0.65598100  0.32361900  1.0
  O  O34  1  0.11678300  0.88321700  0.02460700  1.0
  O  O35  1  0.00657100  0.26183700  0.42073700  1.0
  O  O36  1  0.09862700  0.64628200  0.00438600  1.0
  O  O37  1  0.02838900  0.23724600  0.16007000  1.0
  O  O38  1  0.17422100  0.82577900  0.41768500  1.0
  O  O39  1  0.14628200  0.59862700  0.50438600  1.0
  O  O40  1  0.09370800  0.25553000  0.91333800  1.0
  O  O41  1  0.15598100  0.49896400  0.82361900  1.0
  O  O42  1  0.16236500  0.18300600  0.66140500  1.0
  O  O43  1  0.23816300  0.49342900  0.07926300  1.0
  O  O44  1  0.18300600  0.16236500  0.33859500  1.0
  O  O45  1  0.34401900  0.00103600  0.32361900  1.0
  O  O46  1  0.26275400  0.47161100  0.33993000  1.0
  O  O47  1  0.24447000  0.40629200  0.58666200  1.0
  O  O48  1  0.35371800  0.90137300  0.00438600  1.0
  O  O49  1  0.32577900  0.67422100  0.91768500  1.0
  O  O50  1  0.25553000  0.09370800  0.08666200  1.0
  O  O51  1  0.23724600  0.02838900  0.83993000  1.0
  O  O52  1  0.40137300  0.85371800  0.50438600  1.0
  O  O53  1  0.31699400  0.33763500  0.83859500  1.0
  O  O54  1  0.26183700  0.00657100  0.57926300  1.0
  O  O55  1  0.38321700  0.61678300  0.52460700  1.0
  O  O56  1  0.33763500  0.31699400  0.16140500  1.0
  O  O57  1  0.50103600  0.84401900  0.82361900  1.0
  O  O58  1  0.45657100  0.54342900  0.19211300  1.0
  O  O59  1  0.40629200  0.24447000  0.41333800  1.0
  O  O60  1  0.50657100  0.76183700  0.07926300  1.0
  O  O61  1  0.52838900  0.73724600  0.33993000  1.0
  O  O62  1  0.47161100  0.26275400  0.66007000  1.0
  O  O63  1  0.49342900  0.23816300  0.92073700  1.0
  O  O64  1  0.59370800  0.75553000  0.58666200  1.0
  O  O65  1  0.54342900  0.45657100  0.80788700  1.0
  O  O66  1  0.49896400  0.15598100  0.17638100  1.0
  O  O67  1  0.66236500  0.68300600  0.83859500  1.0
  O  O68  1  0.61678300  0.38321700  0.47539300  1.0
  O  O69  1  0.73816300  0.99342900  0.42073700  1.0
  O  O70  1  0.68300600  0.66236500  0.16140500  1.0
  O  O71  1  0.59862700  0.14628200  0.49561400  1.0
  O  O72  1  0.76275400  0.97161100  0.16007000  1.0
  O  O73  1  0.74447000  0.90629200  0.91333800  1.0
  O  O74  1  0.67422100  0.32577900  0.08231500  1.0
  O  O75  1  0.64628200  0.09862700  0.99561400  1.0
  O  O76  1  0.75553000  0.59370800  0.41333800  1.0
  O  O77  1  0.73724600  0.52838900  0.66007000  1.0
  O  O78  1  0.65598100  0.99896400  0.67638100  1.0
  O  O79  1  0.81699400  0.83763500  0.66140500  1.0
  O  O80  1  0.76183700  0.50657100  0.92073700  1.0
  O  O81  1  0.83763500  0.81699400  0.33859500  1.0
  O  O82  1  0.84401900  0.50103600  0.17638100  1.0
  O  O83  1  0.90629200  0.74447000  0.08666200  1.0
  O  O84  1  0.85371800  0.40137300  0.49561400  1.0
  O  O85  1  0.82577900  0.17422100  0.58231500  1.0
  O  O86  1  0.97161100  0.76275400  0.83993000  1.0
  O  O87  1  0.90137300  0.35371800  0.99561400  1.0
  O  O88  1  0.99342900  0.73816300  0.57926300  1.0
  O  O89  1  0.88321700  0.11678300  0.97539300  1.0
  O  O90  1  0.00103600  0.34401900  0.67638100  1.0
  O  O91  1  0.95657100  0.04342900  0.30788700  1.0

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