Li3Fe2SnO6

High-Entropy Materials HEA

MP-ID: mp-773162 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Fe2SnO6

MP-ID

mp-773162

Elements

Sites

Density

4.7486

g/cm³

Volume

121.42

Å³

Cell a

6.7957

Cell b

6.7957

Cell c

6.1227

α Angle

77.32

β Angle

77.32

γ Angle

26.15

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
13.73	6.4491	8.4	(1,1,0)
14.85	5.9651	6.1	(0,0,1)
17.83	4.9735	100.0	(1,1,1)
22.47	3.9570	6.9	(1,1,-1)
27.66	3.2246	3.6	(2,2,0)
28.34	3.1491	1.8	(2,2,1)
29.87	2.9911	4.6	(1,0,0)
29.96	2.9826	3.5	(0,0,2)
30.04	2.9746	1.4	(1,1,2)
32.79	2.7316	3.8	(1,0,1)
34.23	2.6195	33.6	(1,0,-1)
34.47	2.6019	17.0	(2,2,-1)
35.91	2.5011	15.0	(2,1,0)
35.91	2.5008	7.1	(1,1,-2)
36.12	2.4868	7.7	(2,2,2)
37.11	2.4226	2.4	(2,1,1)
41.31	2.1856	1.2	(3,3,1)
41.63	2.1695	49.3	(1,0,2)
42.03	2.1497	23.7	(3,3,0)
44.10	2.0536	2.1	(2,1,2)
44.56	2.0336	1.4	(1,1,3)
45.62	1.9884	6.1	(0,0,3)
45.81	1.9809	13.6	(3,2,1)
50.61	1.8035	2.5	(2,1,-2)

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Energy Properties

Formation Energy/atom

-1.95137

eV/atom

Energy/atom

-6.64839

eV/atom

Energy above Hull

0.0562

eV/atom

Uncorrected Energy

-5.9289

eV/atom

Volume/atom

10.12

Å³

c/a Ratio

0.9010

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9960

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

4.0104

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.799%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0555

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.205

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgvi aaadyqfm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773162

Reference Citation

The crystal structure and related material properties of Li3Fe2SnO6 were obtained from the Materials Project database (MP-ID: mp-773162, 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_Li3Fe2SnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79573813
_cell_length_b   6.79573813
_cell_length_c   6.12272469
_cell_angle_alpha   77.31539112
_cell_angle_beta   77.31539112
_cell_angle_gamma   26.15171811
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe2SnO6
_chemical_formula_sum   'Li3 Fe2 Sn1 O6'
_cell_volume   121.41842534
_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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.67296800  0.67296800  0.66761200  1.0
  Li  Li2  1  0.32703200  0.32703200  0.33238800  1.0
  Fe  Fe3  1  0.67358100  0.67358100  0.14907000  1.0
  Fe  Fe4  1  0.32641900  0.32641900  0.85093000  1.0
  Sn  Sn5  1  0.00000000  0.00000000  0.50000000  1.0
  O  O6  1  0.16066500  0.16066500  0.40249800  1.0
  O  O7  1  0.83336700  0.83336700  0.07451000  1.0
  O  O8  1  0.83933500  0.83933500  0.59750200  1.0
  O  O9  1  0.49818800  0.49818800  0.73769200  1.0
  O  O10  1  0.50181200  0.50181200  0.26230800  1.0
  O  O11  1  0.16663300  0.16663300  0.92549000  1.0

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