Li2FeSi3O8

High-Entropy Materials HEA

MP-ID: mp-861290 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2FeSi3O8

MP-ID

mp-861290

Elements

Sites

Density

2.5065

g/cm³

Volume

373.62

Å³

Cell a

6.5187

Cell b

6.6319

Cell c

9.6069

α Angle

109.09

β Angle

99.54

γ Angle

100.91

Space Group

Point Group

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
10.05	8.8013	4.4	(0,0,1)
14.27	6.2052	5.2	(1,0,0)
14.37	6.1626	2.5	(0,1,-1)
14.64	6.0496	38.9	(0,1,0)
15.32	5.7835	6.3	(1,0,-1)
17.60	5.0396	6.2	(1,-1,0)
19.32	4.5948	100.0	(1,-1,1)
19.42	4.5708	21.6	(1,0,1)
20.08	4.4212	2.9	(0,1,-2)
20.18	4.4007	14.6	(0,0,2)
21.25	4.1812	13.1	(1,-1,-1)
21.26	4.1798	11.6	(1,1,-1)
21.70	4.0948	2.4	(1,0,-2)
23.06	3.8571	1.6	(1,1,0)
24.06	3.6991	3.2	(1,1,-2)
25.38	3.5099	3.5	(1,-1,2)
28.05	3.1810	1.5	(2,0,-1)
28.44	3.1386	1.9	(1,-2,1)
28.48	3.1342	5.0	(0,1,-3)
28.65	3.1157	21.0	(1,1,1)
28.70	3.1104	2.2	(2,-1,0)
28.77	3.1026	2.2	(2,0,0)
28.98	3.0813	14.2	(0,2,-2)
29.18	3.0605	1.2	(0,1,2)

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Energy Properties

Formation Energy/atom

2.67125

eV/atom

Energy/atom

-2.19643

eV/atom

Energy above Hull

5.5386

eV/atom

Uncorrected Energy

-1.9433

eV/atom

Volume/atom

13.34

Å³

c/a Ratio

1.4737

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.214

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

1.3832

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.217%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9610

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.939

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxaco aaabxccl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861290

Reference Citation

The crystal structure and related material properties of Li2FeSi3O8 were obtained from the Materials Project database (MP-ID: mp-861290, 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_Li2FeSi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51872600
_cell_length_b   6.63193329
_cell_length_c   9.60691107
_cell_angle_alpha   109.08690997
_cell_angle_beta   99.54013188
_cell_angle_gamma   100.91281593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeSi3O8
_chemical_formula_sum   'Li4 Fe2 Si6 O16'
_cell_volume   373.61581053
_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  0.18920000  0.53171900  0.28566100  1.0
  Li  Li1  1  0.75850200  0.36479200  0.76017700  1.0
  Li  Li2  1  0.35807100  0.69330100  0.87439100  1.0
  Li  Li3  1  0.08120000  0.22964700  0.63174900  1.0
  Fe  Fe4  1  0.56658700  0.19515800  0.58569300  1.0
  Fe  Fe5  1  0.30082200  0.18536900  0.89852500  1.0
  Si  Si6  1  0.11797700  0.19168100  0.10184700  1.0
  Si  Si7  1  0.39056600  0.83291200  0.40758500  1.0
  Si  Si8  1  0.78704700  0.82327300  0.09398300  1.0
  Si  Si9  1  0.17209100  0.79790100  0.59533900  1.0
  Si  Si10  1  0.78257500  0.19356100  0.40688700  1.0
  Si  Si11  1  0.94722000  0.79830400  0.91343100  1.0
  O  O12  1  0.97852000  0.88513500  0.18105300  1.0
  O  O13  1  0.24820500  0.14328400  0.24376200  1.0
  O  O14  1  0.28711900  0.25387700  0.01680300  1.0
  O  O15  1  0.95547400  0.73269000  0.05912800  1.0
  O  O16  1  0.28991800  0.68155500  0.54887000  1.0
  O  O17  1  0.92954300  0.46550600  0.98115000  1.0
  O  O18  1  0.39073600  0.58732800  0.40856100  1.0
  O  O19  1  0.02766000  0.11538100  0.42515000  1.0
  O  O20  1  0.61665300  0.09822900  0.94519000  1.0
  O  O21  1  0.33116900  0.90421000  0.66705600  1.0
  O  O22  1  0.63185400  0.92305400  0.44548500  1.0
  O  O23  1  0.73964300  0.02616500  0.78339600  1.0
  O  O24  1  0.67992300  0.51265100  0.22882300  1.0
  O  O25  1  0.04179800  0.51238300  0.71590600  1.0
  O  O26  1  0.81262300  0.21338600  0.52168500  1.0
  O  O27  1  0.17527300  0.93161000  0.86067900  1.0

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