Li2Fe2Si4O11

High-Entropy Materials HEA

MP-ID: mp-801999 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Fe2Si4O11

MP-ID

mp-801999

Elements

Sites

Density

2.9579

g/cm³

Volume

464.73

Å³

Cell a

9.6213

Cell b

7.6561

Cell c

7.0766

α Angle

110.94

β Angle

101.83

γ Angle

97.39

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
9.63	9.1842	21.1	(1,0,0)
12.69	6.9739	1.9	(0,1,0)
13.92	6.3618	1.8	(0,0,1)
14.63	6.0540	2.3	(1,0,-1)
14.68	6.0361	57.1	(0,1,-1)
17.04	5.2043	2.7	(1,1,-1)
18.11	4.8980	22.7	(1,-1,1)
19.00	4.6706	20.4	(1,0,1)
19.33	4.5921	1.4	(2,0,0)
20.56	4.3204	57.2	(2,0,-1)
20.68	4.2959	52.3	(2,-1,0)
22.33	3.9812	5.7	(0,1,1)
23.56	3.7767	100.0	(2,1,-1)
24.89	3.5769	8.8	(2,-1,-1)
24.97	3.5658	23.4	(1,-2,1)
25.13	3.5437	35.7	(2,-1,1)
25.47	3.4969	36.3	(2,1,0)
25.55	3.4869	59.3	(0,2,0)
25.81	3.4515	23.2	(1,1,-2)
26.39	3.3771	28.4	(1,2,-1)
26.85	3.3207	20.9	(2,0,1)
27.06	3.2946	3.9	(1,0,-2)
28.05	3.1809	29.6	(0,0,2)
28.52	3.1300	21.7	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.00197

eV/atom

Energy/atom

-6.10128

eV/atom

Energy above Hull

1.7931

eV/atom

Uncorrected Energy

-5.4661

eV/atom

Volume/atom

12.23

Å³

c/a Ratio

0.7355

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0047

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.579

Element Family

Metalloid-Nonmetal

Solute Fraction

0.421

Interstitial Fraction

0.211

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1184

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2984

J/mol·K

Ω Parameter

1.3665

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.307%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9180

smaller = more stable mixing

VEC

4.105

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.255

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8068

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtqkd aaabwbrw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801999

Reference Citation

The crystal structure and related material properties of Li2Fe2Si4O11 were obtained from the Materials Project database (MP-ID: mp-801999, 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_Li2Fe2Si4O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62131800
_cell_length_b   7.65608106
_cell_length_c   7.07658430
_cell_angle_alpha   110.93829023
_cell_angle_beta   101.83480340
_cell_angle_gamma   97.39115155
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe2Si4O11
_chemical_formula_sum   'Li4 Fe4 Si8 O22'
_cell_volume   464.72962791
_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  0.91089100  0.43631200  0.58822000  1.0
  Li  Li1  1  0.37432500  0.44632700  0.61736600  1.0
  Li  Li2  1  0.62567500  0.55367300  0.38263400  1.0
  Li  Li3  1  0.08910900  0.56368800  0.41178000  1.0
  Fe  Fe4  1  0.66886800  0.24497700  0.77389700  1.0
  Fe  Fe5  1  0.11208800  0.21024700  0.65583900  1.0
  Fe  Fe6  1  0.88791200  0.78975300  0.34416100  1.0
  Fe  Fe7  1  0.33113200  0.75502300  0.22610300  1.0
  Si  Si8  1  0.24723100  0.05117500  0.36798100  1.0
  Si  Si9  1  0.95271200  0.23973600  0.22377600  1.0
  Si  Si10  1  0.52753300  0.23319200  0.22375300  1.0
  Si  Si11  1  0.77984300  0.60027300  0.97416400  1.0
  Si  Si12  1  0.22015700  0.39972700  0.02583600  1.0
  Si  Si13  1  0.47246700  0.76680800  0.77624700  1.0
  Si  Si14  1  0.04728800  0.76026400  0.77622400  1.0
  Si  Si15  1  0.75276900  0.94882500  0.63201900  1.0
  O  O16  1  0.81612700  0.12475900  0.64759800  1.0
  O  O17  1  0.40953000  0.07933900  0.26059600  1.0
  O  O18  1  0.33927000  0.14974600  0.58875500  1.0
  O  O19  1  0.02550000  0.08839200  0.24353400  1.0
  O  O20  1  0.69506200  0.19305000  0.13280700  1.0
  O  O21  1  0.35568800  0.27689800  0.04334600  1.0
  O  O22  1  0.65003600  0.44832200  0.81781900  1.0
  O  O23  1  0.62292200  0.35955900  0.41434100  1.0
  O  O24  1  0.14161800  0.40946300  0.80329200  1.0
  O  O25  1  0.00398100  0.31321400  0.05577700  1.0
  O  O26  1  0.06378400  0.34953400  0.43273900  1.0
  O  O27  1  0.93621600  0.65046600  0.56726100  1.0
  O  O28  1  0.99601900  0.68678600  0.94422300  1.0
  O  O29  1  0.85838200  0.59053700  0.19670800  1.0
  O  O30  1  0.37707800  0.64044100  0.58565900  1.0
  O  O31  1  0.34996400  0.55167800  0.18218100  1.0
  O  O32  1  0.64431200  0.72310200  0.95665400  1.0
  O  O33  1  0.30493800  0.80695000  0.86719300  1.0
  O  O34  1  0.97450000  0.91160800  0.75646600  1.0
  O  O35  1  0.66073000  0.85025400  0.41124500  1.0
  O  O36  1  0.59047000  0.92066100  0.73940400  1.0
  O  O37  1  0.18387300  0.87524100  0.35240200  1.0

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