Li2Fe(Si2O5)3

High-Entropy Materials HEA

MP-ID: mp-775303 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Li2Fe(Si2O5)3

MP-ID

mp-775303

Elements

Sites

Density

2.5269

g/cm³

Volume

1,257.08

Å³

Cell a

11.2824

Cell b

11.2824

Cell c

10.0296

α Angle

90.00

β Angle

90.00

γ Angle

100.05

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
10.23	8.6462	10.5	(1,-1,0)
12.21	7.2481	26.1	(1,1,0)
13.52	6.5487	3.1	(1,-1,1)
15.96	5.5546	16.4	(2,0,0)
17.69	5.0148	5.6	(0,0,2)
18.26	4.8592	90.5	(2,0,1)
19.42	4.5707	6.1	(1,0,2)
20.47	4.3380	100.0	(1,-1,2)
20.54	4.3231	52.2	(2,-2,0)
21.55	4.1240	44.9	(1,1,2)
22.39	3.9700	18.5	(2,-2,1)
23.91	3.7222	1.3	(2,0,2)
24.31	3.6608	23.0	(2,-1,2)
24.56	3.6241	58.1	(2,2,0)
25.58	3.4819	40.4	(3,-1,1)
26.67	3.3423	9.5	(3,1,0)
27.24	3.2744	2.4	(2,-2,2)
27.87	3.2014	41.7	(1,0,3)
27.98	3.1894	44.2	(3,-2,1)
28.14	3.1709	63.0	(3,1,1)
29.94	2.9840	14.8	(3,-1,2)
30.00	2.9789	2.6	(3,0,2)
30.43	2.9373	34.6	(2,2,2)
31.03	2.8821	2.0	(3,-3,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.88340

eV/atom

Energy/atom

-7.84420

eV/atom

Energy above Hull

0.0621

eV/atom

Uncorrected Energy

-7.3208

eV/atom

Volume/atom

13.09

Å³

c/a Ratio

0.8890

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0477

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9798

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1462

J/mol·K

Ω Parameter

1.6448

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.006%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8795

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.819

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7068

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtvmi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775303

Reference Citation

The crystal structure and related material properties of Li2Fe(Si2O5)3 were obtained from the Materials Project database (MP-ID: mp-775303, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2Fe(Si2O5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.28237579
_cell_length_b   11.28237579
_cell_length_c   10.02960500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.05371819
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe(Si2O5)3
_chemical_formula_sum   'Li8 Fe4 Si24 O60'
_cell_volume   1257.08434288
_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  0.99446900  0.50553100  0.75000000  1.0
  Li  Li1  1  0.24732900  0.24732900  0.50000000  1.0
  Li  Li2  1  0.25267100  0.25267100  0.00000000  1.0
  Li  Li3  1  0.49446900  0.00553100  0.75000000  1.0
  Li  Li4  1  0.50553100  0.99446900  0.25000000  1.0
  Li  Li5  1  0.74732900  0.74732900  0.00000000  1.0
  Li  Li6  1  0.75267100  0.75267100  0.50000000  1.0
  Li  Li7  1  0.00553100  0.49446900  0.25000000  1.0
  Fe  Fe8  1  0.16207600  0.33792400  0.75000000  1.0
  Fe  Fe9  1  0.33792400  0.16207600  0.25000000  1.0
  Fe  Fe10  1  0.66207600  0.83792400  0.75000000  1.0
  Fe  Fe11  1  0.83792400  0.66207600  0.25000000  1.0
  Si  Si12  1  0.02266300  0.76032100  0.99257000  1.0
  Si  Si13  1  0.07915300  0.70287200  0.45520500  1.0
  Si  Si14  1  0.04174100  0.17791500  0.30517000  1.0
  Si  Si15  1  0.23967900  0.97733700  0.99257000  1.0
  Si  Si16  1  0.20287200  0.57915300  0.95520500  1.0
  Si  Si17  1  0.29712800  0.92084700  0.45520500  1.0
  Si  Si18  1  0.26032100  0.52266300  0.49257000  1.0
  Si  Si19  1  0.17791500  0.04174100  0.69483000  1.0
  Si  Si20  1  0.32208500  0.45825900  0.19483000  1.0
  Si  Si21  1  0.42084700  0.79712800  0.95520500  1.0
  Si  Si22  1  0.47733700  0.73967900  0.49257000  1.0
  Si  Si23  1  0.45825900  0.32208500  0.80517000  1.0
  Si  Si24  1  0.54174100  0.67791500  0.19483000  1.0
  Si  Si25  1  0.52266300  0.26032100  0.50743000  1.0
  Si  Si26  1  0.57915300  0.20287200  0.04479500  1.0
  Si  Si27  1  0.67791500  0.54174100  0.80517000  1.0
  Si  Si28  1  0.82208500  0.95825900  0.30517000  1.0
  Si  Si29  1  0.73967900  0.47733700  0.50743000  1.0
  Si  Si30  1  0.70287200  0.07915300  0.54479500  1.0
  Si  Si31  1  0.79712800  0.42084700  0.04479500  1.0
  Si  Si32  1  0.76032100  0.02266300  0.00743000  1.0
  Si  Si33  1  0.95825900  0.82208500  0.69483000  1.0
  Si  Si34  1  0.92084700  0.29712800  0.54479500  1.0
  Si  Si35  1  0.97733700  0.23967900  0.00743000  1.0
  O  O36  1  0.04889100  0.95110900  0.68985600  1.0
  O  O37  1  0.00195000  0.65049000  0.32626500  1.0
  O  O38  1  0.11233300  0.88766700  0.02056300  1.0
  O  O39  1  0.00369600  0.26964900  0.41847600  1.0
  O  O40  1  0.09618700  0.64874000  0.01183700  1.0
  O  O41  1  0.02508600  0.24530100  0.16301200  1.0
  O  O42  1  0.17734000  0.82266000  0.41808400  1.0
  O  O43  1  0.14874000  0.59618700  0.51183700  1.0
  O  O44  1  0.09558200  0.25437800  0.91459500  1.0
  O  O45  1  0.15049000  0.50195000  0.82626500  1.0
  O  O46  1  0.16399600  0.17846300  0.66223100  1.0
  O  O47  1  0.23035100  0.49630400  0.08152400  1.0
  O  O48  1  0.17846300  0.16399600  0.33776900  1.0
  O  O49  1  0.34951000  0.99805000  0.32626500  1.0
  O  O50  1  0.25469900  0.47491400  0.33698800  1.0
  O  O51  1  0.24562200  0.40441800  0.58540500  1.0
  O  O52  1  0.35126000  0.90381300  0.01183700  1.0
  O  O53  1  0.32266000  0.67734000  0.91808400  1.0
  O  O54  1  0.25437800  0.09558200  0.08540500  1.0
  O  O55  1  0.24530100  0.02508600  0.83698800  1.0
  O  O56  1  0.40381300  0.85126000  0.51183700  1.0
  O  O57  1  0.32153700  0.33600400  0.83776900  1.0
  O  O58  1  0.26964900  0.00369600  0.58152400  1.0
  O  O59  1  0.38766700  0.61233300  0.52056300  1.0
  O  O60  1  0.33600400  0.32153700  0.16223100  1.0
  O  O61  1  0.49805000  0.84951000  0.82626500  1.0
  O  O62  1  0.45110900  0.54889100  0.18985600  1.0
  O  O63  1  0.40441800  0.24562200  0.41459500  1.0
  O  O64  1  0.50369600  0.76964900  0.08152400  1.0
  O  O65  1  0.52508600  0.74530100  0.33698800  1.0
  O  O66  1  0.47491400  0.25469900  0.66301200  1.0
  O  O67  1  0.49630400  0.23035100  0.91847600  1.0
  O  O68  1  0.59558200  0.75437800  0.58540500  1.0
  O  O69  1  0.54889100  0.45110900  0.81014400  1.0
  O  O70  1  0.50195000  0.15049000  0.17373500  1.0
  O  O71  1  0.66399600  0.67846300  0.83776900  1.0
  O  O72  1  0.61233300  0.38766700  0.47943700  1.0
  O  O73  1  0.73035100  0.99630400  0.41847600  1.0
  O  O74  1  0.67846300  0.66399600  0.16223100  1.0
  O  O75  1  0.59618700  0.14874000  0.48816300  1.0
  O  O76  1  0.75469900  0.97491400  0.16301200  1.0
  O  O77  1  0.74562200  0.90441800  0.91459500  1.0
  O  O78  1  0.67734000  0.32266000  0.08191600  1.0
  O  O79  1  0.64874000  0.09618700  0.98816300  1.0
  O  O80  1  0.75437800  0.59558200  0.41459500  1.0
  O  O81  1  0.74530100  0.52508600  0.66301200  1.0
  O  O82  1  0.65049000  0.00195000  0.67373500  1.0
  O  O83  1  0.82153700  0.83600400  0.66223100  1.0
  O  O84  1  0.76964900  0.50369600  0.91847600  1.0
  O  O85  1  0.83600400  0.82153700  0.33776900  1.0
  O  O86  1  0.84951000  0.49805000  0.17373500  1.0
  O  O87  1  0.90441800  0.74562200  0.08540500  1.0
  O  O88  1  0.85126000  0.40381300  0.48816300  1.0
  O  O89  1  0.82266000  0.17734000  0.58191600  1.0
  O  O90  1  0.97491400  0.75469900  0.83698800  1.0
  O  O91  1  0.90381300  0.35126000  0.98816300  1.0
  O  O92  1  0.99630400  0.73035100  0.58152400  1.0
  O  O93  1  0.88766700  0.11233300  0.97943700  1.0
  O  O94  1  0.99805000  0.34951000  0.67373500  1.0
  O  O95  1  0.95110900  0.04889100  0.31014400  1.0

Get direct link