LiFeSi3O8

High-Entropy Materials HEA

MP-ID: mp-781030 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiFeSi3O8

MP-ID

mp-781030

Elements

Sites

Density

2.7600

g/cm³

Volume

330.95

Å³

Cell a

7.1023

Cell b

7.6826

Cell c

7.7267

α Angle

118.04

β Angle

108.96

γ Angle

97.53

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
13.51	6.5547	49.9	(0,1,-1)
13.89	6.3769	51.8	(0,1,0)
14.02	6.3168	11.0	(1,0,0)
16.05	5.5237	28.7	(1,-1,0)
18.26	4.8591	100.0	(1,1,-1)
20.70	4.2906	1.1	(1,-1,1)
22.94	3.8769	10.7	(1,1,0)
23.37	3.8064	27.6	(0,2,-1)
24.32	3.6603	30.0	(1,0,1)
24.44	3.6420	13.7	(0,1,-2)
25.69	3.4672	1.7	(1,-2,1)
26.69	3.3395	14.3	(1,-2,0)
26.91	3.3135	10.2	(2,-1,0)
27.98	3.1885	3.1	(0,2,0)
28.24	3.1606	3.7	(2,-1,-1)
28.26	3.1584	42.7	(2,0,0)
29.19	3.0590	1.1	(0,0,2)
30.40	2.9404	2.3	(2,0,-2)
30.71	2.9118	2.4	(2,1,-2)
32.29	2.7721	7.1	(1,-2,2)
32.42	2.7619	41.6	(2,-2,0)
32.97	2.7168	12.5	(2,-1,1)
34.69	2.5856	11.5	(1,-2,-1)
34.74	2.5822	1.9	(1,-1,-2)

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Energy Properties

Formation Energy/atom

2.37106

eV/atom

Energy/atom

-2.72421

eV/atom

Energy above Hull

5.2539

eV/atom

Uncorrected Energy

-2.4516

eV/atom

Volume/atom

12.73

Å³

c/a Ratio

1.0879

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030220

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

0.231

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0318

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5781

J/mol·K

Ω Parameter

1.4527

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.798%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8748

smaller = more stable mixing

VEC

4.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.527

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7443

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtjvp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781030

Reference Citation

The crystal structure and related material properties of LiFeSi3O8 were obtained from the Materials Project database (MP-ID: mp-781030, 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_LiFeSi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.10227500
_cell_length_b   7.68264122
_cell_length_c   7.72669131
_cell_angle_alpha   118.04204740
_cell_angle_beta   108.96343697
_cell_angle_gamma   97.52624638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeSi3O8
_chemical_formula_sum   'Li2 Fe2 Si6 O16'
_cell_volume   330.95260216
_cell_formula_units_Z   2
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  0.12507700  0.72112400  0.26605600  1.0
  Li  Li1  1  0.87492300  0.27887600  0.73394400  1.0
  Fe  Fe2  1  0.64201000  0.30369600  0.45748900  1.0
  Fe  Fe3  1  0.35799000  0.69630400  0.54251100  1.0
  Si  Si4  1  0.70525800  0.98385200  0.22758400  1.0
  Si  Si5  1  0.79521600  0.44327300  0.85067200  1.0
  Si  Si6  1  0.76144000  0.49263600  0.15119200  1.0
  Si  Si7  1  0.23856000  0.50736400  0.84880800  1.0
  Si  Si8  1  0.20478400  0.55672700  0.14932800  1.0
  Si  Si9  1  0.29474200  0.01614800  0.77241600  1.0
  O  O10  1  0.80819400  0.06684200  0.10020100  1.0
  O  O11  1  0.74095300  0.39386800  0.30935500  1.0
  O  O12  1  0.44964000  0.19093500  0.08160000  1.0
  O  O13  1  0.33981300  0.52593900  0.28977900  1.0
  O  O14  1  0.95499000  0.66864700  0.08860300  1.0
  O  O15  1  0.75158700  0.54267600  0.46136200  1.0
  O  O16  1  0.81383900  0.12670200  0.26912600  1.0
  O  O17  1  0.71577500  0.79623000  0.73538400  1.0
  O  O18  1  0.28422500  0.20377000  0.26461600  1.0
  O  O19  1  0.18616100  0.87329800  0.73087400  1.0
  O  O20  1  0.24841300  0.45732400  0.53863800  1.0
  O  O21  1  0.04501000  0.33135300  0.91139700  1.0
  O  O22  1  0.66018700  0.47406100  0.71022100  1.0
  O  O23  1  0.55036000  0.80906500  0.91840000  1.0
  O  O24  1  0.25904700  0.60613200  0.69064500  1.0
  O  O25  1  0.19180600  0.93315800  0.89979900  1.0

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