Li2Fe3SnO8

High-Entropy Materials HEA

MP-ID: mp-773163 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li2Fe3SnO8

MP-ID

mp-773163

Elements

Sites

Density

4.6478

g/cm³

Volume

305.92

Å³

Cell a

5.9890

Cell b

5.9890

Cell c

9.8483

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
17.10	5.1866	5.1	(1,0,-1,0)
18.01	4.9242	11.7	(0,0,0,2)
19.34	4.5891	100.0	(1,0,-1,1)
24.93	3.5711	31.1	(1,0,-1,2)
29.84	2.9945	7.4	(2,-1,-1,0)
32.27	2.7739	42.3	(1,0,-1,3)
34.59	2.5933	8.2	(2,0,-2,0)
34.59	2.5933	4.1	(2,-2,0,0)
35.07	2.5586	56.4	(2,-1,-1,2)
35.81	2.5078	34.5	(2,0,-2,1)
36.49	2.4621	7.3	(0,0,0,4)
39.26	2.2946	11.2	(2,0,-2,2)
39.26	2.2946	5.6	(2,-2,0,2)
44.52	2.0350	31.1	(2,0,-2,3)
47.28	1.9226	14.1	(3,-1,-2,1)
47.83	1.9018	6.5	(2,-1,-1,4)
49.50	1.8414	3.9	(1,0,-1,5)
50.08	1.8213	13.3	(3,-1,-2,2)
51.16	1.7855	14.6	(2,0,-2,4)
52.96	1.7289	1.0	(3,0,-3,0)
54.52	1.6831	21.6	(3,-1,-2,3)
56.03	1.6414	1.2	(0,0,0,6)
56.41	1.6313	9.8	(3,0,-3,2)
56.41	1.6313	4.9	(3,-3,0,2)

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Energy Properties

Formation Energy/atom

-1.86087

eV/atom

Energy/atom

-7.06239

eV/atom

Energy above Hull

0.0087

eV/atom

Uncorrected Energy

-6.1864

eV/atom

Volume/atom

10.93

Å³

c/a Ratio

1.6444

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.091530

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)

aaabzgwh aaadyxbv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773163

Reference Citation

The crystal structure and related material properties of Li2Fe3SnO8 were obtained from the Materials Project database (MP-ID: mp-773163, 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   5.98900124
_cell_length_b   5.98900124
_cell_length_c   9.84830300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999163
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3SnO8
_chemical_formula_sum   'Li4 Fe6 Sn2 O16'
_cell_volume   305.91507341
_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  0.33333300  0.66044800  0.89762900  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99340400  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49340400  1.0
  Li  Li3  1  0.67288500  0.33333300  0.39762900  1.0
  Fe  Fe4  1  0.17132000  0.82868000  0.21337300  1.0
  Fe  Fe5  1  0.17132000  0.34263900  0.21337300  1.0
  Fe  Fe6  1  0.65736100  0.82868000  0.21337300  1.0
  Fe  Fe7  1  0.34263900  0.17132000  0.71337300  1.0
  Fe  Fe8  1  0.82868000  0.65736100  0.71337300  1.0
  Fe  Fe9  1  0.82868000  0.17132000  0.71337300  1.0
  Sn  Sn10  1  0.33333300  0.66666700  0.48956000  1.0
  Sn  Sn11  1  0.66666700  0.33333300  0.98956000  1.0
  O  O12  1  0.16216200  0.83783800  0.59840700  1.0
  O  O13  1  0.03137500  0.51568700  0.33863800  1.0
  O  O14  1  0.33333300  0.66666700  0.10711600  1.0
  O  O15  1  0.00000000  0.00000000  0.30771200  1.0
  O  O16  1  0.00000000  0.00000000  0.80771200  1.0
  O  O17  1  0.16216200  0.32432300  0.59840700  1.0
  O  O18  1  0.48431300  0.96862500  0.33863800  1.0
  O  O19  1  0.48431300  0.51568700  0.33863800  1.0
  O  O20  1  0.32432300  0.16216200  0.09840700  1.0
  O  O21  1  0.67567700  0.83783800  0.59840700  1.0
  O  O22  1  0.51568700  0.48431300  0.83863800  1.0
  O  O23  1  0.51568700  0.03137500  0.83863800  1.0
  O  O24  1  0.66666700  0.33333300  0.60711600  1.0
  O  O25  1  0.83783800  0.67567700  0.09840700  1.0
  O  O26  1  0.96862500  0.48431300  0.83863800  1.0
  O  O27  1  0.83783800  0.16216200  0.09840700  1.0

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