Li2Fe5(Si2O7)2

High-Entropy Materials HEA

MP-ID: mp-796827 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Fe5(Si2O7)2

MP-ID

mp-796827

Elements

Sites

Density

3.4920

g/cm³

Volume

299.32

Å³

Cell a

7.6435

Cell b

8.1199

Cell c

5.5457

α Angle

91.68

β Angle

104.18

γ Angle

114.87

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
12.15	7.2830	3.0	(0,1,0)
13.31	6.6499	8.8	(1,0,0)
13.50	6.5597	9.3	(1,-1,0)
16.68	5.3156	27.0	(0,0,1)
19.13	4.6390	7.7	(0,1,-1)
19.92	4.4563	36.1	(1,-1,-1)
21.71	4.0930	6.5	(1,1,0)
22.14	4.0155	1.7	(0,1,1)
23.00	3.8660	1.2	(1,-1,1)
23.75	3.7461	7.2	(1,1,-1)
24.02	3.7049	9.6	(2,-1,0)
24.22	3.6747	4.6	(1,0,1)
24.44	3.6415	14.5	(0,2,0)
25.81	3.4520	68.9	(2,-1,-1)
26.81	3.3249	10.2	(2,0,0)
27.19	3.2799	27.2	(2,-2,0)
27.71	3.2197	3.0	(1,-2,-1)
27.85	3.2032	100.0	(1,-2,1)
29.88	2.9907	3.5	(2,-2,-1)
30.83	2.9000	2.1	(1,1,1)
31.81	2.8133	19.4	(0,2,1)
32.54	2.7516	3.0	(1,0,-2)
32.84	2.7269	41.0	(1,2,0)
33.32	2.6893	18.6	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.41285

eV/atom

Energy/atom

-5.89848

eV/atom

Energy above Hull

2.0889

eV/atom

Uncorrected Energy

-5.0626

eV/atom

Volume/atom

11.97

Å³

c/a Ratio

0.7255

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9673

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.560

Element Family

Metalloid-Nonmetal

Solute Fraction

0.440

Interstitial Fraction

0.160

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1419

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4934

J/mol·K

Ω Parameter

1.3938

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.422%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8925

smaller = more stable mixing

VEC

4.560

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.762

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8237

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtitf aaabwbjp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-796827

Reference Citation

The crystal structure and related material properties of Li2Fe5(Si2O7)2 were obtained from the Materials Project database (MP-ID: mp-796827, 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_Li2Fe5(Si2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64353100
_cell_length_b   8.11990403
_cell_length_c   5.54570758
_cell_angle_alpha   91.68479166
_cell_angle_beta   104.17562803
_cell_angle_gamma   114.86900007
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe5(Si2O7)2
_chemical_formula_sum   'Li2 Fe5 Si4 O14'
_cell_volume   299.31880658
_cell_formula_units_Z   1
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  0.45367600  0.23134200  0.10147200  1.0
  Li  Li1  1  0.54632400  0.76865800  0.89852800  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.80990900  0.07426100  0.39071300  1.0
  Fe  Fe4  1  0.70496700  0.63785000  0.57979100  1.0
  Fe  Fe5  1  0.29503300  0.36215000  0.42020900  1.0
  Fe  Fe6  1  0.19009100  0.92573900  0.60928700  1.0
  Si  Si7  1  0.86286600  0.49885500  0.22354600  1.0
  Si  Si8  1  0.39102200  0.78855000  0.20686400  1.0
  Si  Si9  1  0.60897800  0.21145000  0.79313600  1.0
  Si  Si10  1  0.13713400  0.50114500  0.77645400  1.0
  O  O11  1  0.56943700  0.88522800  0.17994800  1.0
  O  O12  1  0.96048900  0.79267900  0.33953500  1.0
  O  O13  1  0.27741400  0.52685700  0.01662700  1.0
  O  O14  1  0.73650600  0.40438600  0.32440900  1.0
  O  O15  1  0.26807100  0.02086000  0.18399200  1.0
  O  O16  1  0.43946700  0.69177400  0.40661400  1.0
  O  O17  1  0.01831500  0.31395600  0.22570100  1.0
  O  O18  1  0.98168500  0.68604400  0.77429900  1.0
  O  O19  1  0.56053300  0.30822600  0.59338600  1.0
  O  O20  1  0.73192900  0.97914000  0.81600800  1.0
  O  O21  1  0.26349400  0.59561400  0.67559100  1.0
  O  O22  1  0.72258600  0.47314300  0.98337300  1.0
  O  O23  1  0.03951100  0.20732100  0.66046500  1.0
  O  O24  1  0.43056300  0.11477200  0.82005200  1.0

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