Li2Fe3SnO8

High-Entropy Materials HEA

MP-ID: mp-775023 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2Fe3SnO8

MP-ID

mp-775023

Elements

Sites

Density

4.4637

g/cm³

Volume

318.53

Å³

Cell a

6.0049

Cell b

6.0050

Cell c

10.7441

α Angle

73.96

β Angle

73.96

γ Angle

60.18

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
17.42	5.0906	18.3	(0,0,2)
18.00	4.9287	100.0	(0,1,1)
18.00	4.9287	100.0	(1,0,1)
18.02	4.9234	99.0	(1,1,0)
20.62	4.3069	7.3	(0,1,-1)
20.62	4.3068	7.3	(1,0,-1)
20.71	4.2893	7.3	(1,1,2)
28.98	3.0812	2.0	(1,1,-2)
29.02	3.0773	1.9	(1,0,3)
29.02	3.0773	1.9	(0,1,3)
29.67	3.0108	4.6	(1,-1,0)
29.76	3.0025	4.5	(1,2,1)
29.76	3.0024	4.5	(2,1,1)
34.00	2.6368	20.3	(0,1,-3)
34.00	2.6368	20.3	(1,0,-3)
34.10	2.6295	20.1	(1,1,4)
34.61	2.5915	18.6	(1,-1,2)
34.61	2.5915	18.6	(1,-1,-2)
34.64	2.5892	18.6	(1,2,-1)
34.64	2.5892	18.6	(2,1,-1)
34.73	2.5831	18.3	(1,2,3)
34.73	2.5831	18.3	(2,1,3)
34.93	2.5686	1.8	(0,2,0)
34.93	2.5686	1.8	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.84812

eV/atom

Energy/atom

-7.04963

eV/atom

Energy above Hull

0.0214

eV/atom

Uncorrected Energy

-6.1736

eV/atom

Volume/atom

11.38

Å³

c/a Ratio

1.7892

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0007

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

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

0.000

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

30.5244

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9659

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.158

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzixc aaacwnga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775023

Reference Citation

The crystal structure and related material properties of Li2Fe3SnO8 were obtained from the Materials Project database (MP-ID: mp-775023, 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_Li2Fe3SnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00493497
_cell_length_b   6.00494625
_cell_length_c   10.74412625
_cell_angle_alpha   73.95572518
_cell_angle_beta   73.95564943
_cell_angle_gamma   60.18447925
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3SnO8
_chemical_formula_sum   'Li4 Fe6 Sn2 O16'
_cell_volume   318.53151845
_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  0.43809600  0.43809600  0.68630700  1.0
  Li  Li1  1  0.93808400  0.93808400  0.18633800  1.0
  Li  Li2  1  0.06191600  0.06191600  0.81366200  1.0
  Li  Li3  1  0.56190400  0.56190400  0.31369300  1.0
  Fe  Fe4  1  0.49999900  0.49999600  0.00000000  1.0
  Fe  Fe5  1  0.00000200  0.49999700  0.00000000  1.0
  Fe  Fe6  1  0.49999600  0.00000500  0.00000000  1.0
  Fe  Fe7  1  0.00000100  0.00000100  0.50000000  1.0
  Fe  Fe8  1  0.49999800  0.00000100  0.49999900  1.0
  Fe  Fe9  1  0.00000400  0.49999600  0.50000000  1.0
  Sn  Sn10  1  0.25002000  0.25002100  0.24998400  1.0
  Sn  Sn11  1  0.74998000  0.74997800  0.75001700  1.0
  O  O12  1  0.36832400  0.36832300  0.89703100  1.0
  O  O13  1  0.86832400  0.86832500  0.39703800  1.0
  O  O14  1  0.13167600  0.13167600  0.60296100  1.0
  O  O15  1  0.63167600  0.63167700  0.10297000  1.0
  O  O16  1  0.14132300  0.60140700  0.11615700  1.0
  O  O17  1  0.64131300  0.10142700  0.61616500  1.0
  O  O18  1  0.60140800  0.14132400  0.11615700  1.0
  O  O19  1  0.10142600  0.64131300  0.61616500  1.0
  O  O20  1  0.14112500  0.14112500  0.11665100  1.0
  O  O21  1  0.64112700  0.64112800  0.61665700  1.0
  O  O22  1  0.35887300  0.35887200  0.38334300  1.0
  O  O23  1  0.85887500  0.85887500  0.88334900  1.0
  O  O24  1  0.89857400  0.35868700  0.38383500  1.0
  O  O25  1  0.39859300  0.85867700  0.88384300  1.0
  O  O26  1  0.35868700  0.89857400  0.38383500  1.0
  O  O27  1  0.85867700  0.39859400  0.88384300  1.0

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