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Li2FeSiO5

High-Entropy Materials HEA

MP-ID: mp-753936 · Space group: P4/nmm (#129)

Basic Information

Formula
Li2FeSiO5
MP-ID
mp-753936
Elements
4
Sites
18
Density
3.1778
g/cm³
Volume
185.83
ų
Cell a
6.4302
Å
Cell b
6.4302
Å
Cell c
4.4943
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.52 4.5469 12.8 (1,-1,0)
19.52 4.5467 12.8 (1,1,0)
19.75 4.4943 100.0 (0,0,1)
24.16 3.6837 43.4 (0,1,1)
24.16 3.6837 43.4 (1,0,1)
27.75 3.2151 79.2 (0,2,0)
27.75 3.2151 79.2 (2,0,0)
27.91 3.1964 1.4 (1,-1,1)
27.91 3.1963 1.4 (1,1,1)
34.29 2.6149 58.9 (0,2,1)
34.29 2.6149 58.9 (2,0,1)
37.12 2.4223 1.7 (1,-2,1)
37.12 2.4223 1.7 (2,-1,1)
37.12 2.4222 1.7 (1,2,1)
37.12 2.4222 1.7 (2,1,1)
39.64 2.2735 10.4 (2,-2,0)
39.65 2.2734 10.4 (2,2,0)
40.13 2.2471 1.4 (0,0,2)
42.62 2.1213 24.0 (0,1,2)
42.62 2.1213 24.0 (1,0,2)
44.56 2.0334 7.5 (1,-3,0)
44.56 2.0334 7.5 (3,-1,0)
44.56 2.0334 7.5 (1,3,0)
44.56 2.0334 7.5 (3,1,0)
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Energy Properties

Formation Energy/atom
-2.30429
eV/atom
Energy/atom
-7.02129
eV/atom
Energy above Hull
0.0927
eV/atom
Uncorrected Energy
-6.3890
eV/atom
Volume/atom
10.32
ų
c/a Ratio
0.6989

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.0001
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.043050
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.111

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1491
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5533
J/mol·K
Ω Parameter
1.9722
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.000%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0451
smaller = more stable mixing
VEC
3.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.519
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8289
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753936
Reference Citation

The crystal structure and related material properties of Li2FeSiO5 were obtained from the Materials Project database (MP-ID: mp-753936, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li2FeSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43016100
_cell_length_b   6.43021100
_cell_length_c   4.49425100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00224543
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeSiO5
_chemical_formula_sum   'Li4 Fe2 Si2 O10'
_cell_volume   185.82510832
_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  0.00002100  0.00002100  0.99996800  1.0
  Li  Li1  1  0.00002100  0.49997900  0.99996800  1.0
  Li  Li2  1  0.49997900  0.49997900  0.99996800  1.0
  Li  Li3  1  0.49997900  0.00002100  0.99996800  1.0
  Fe  Fe4  1  0.24999800  0.24999200  0.60685800  1.0
  Fe  Fe5  1  0.75000100  0.75000600  0.39315100  1.0
  Si  Si6  1  0.24999800  0.75000200  0.50004600  1.0
  Si  Si7  1  0.75000300  0.24999800  0.50004300  1.0
  O  O8  1  0.04683700  0.75001100  0.27822300  1.0
  O  O9  1  0.25001100  0.25001100  0.21382900  1.0
  O  O10  1  0.24999400  0.54682300  0.72177000  1.0
  O  O11  1  0.24998900  0.95317100  0.72180500  1.0
  O  O12  1  0.45317000  0.75000700  0.27825800  1.0
  O  O13  1  0.54682200  0.24999300  0.72177000  1.0
  O  O14  1  0.75001100  0.04683700  0.27822300  1.0
  O  O15  1  0.75000600  0.45317000  0.27825800  1.0
  O  O16  1  0.74998900  0.74998900  0.78609100  1.0
  O  O17  1  0.95317200  0.24998900  0.72180500  1.0
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