Li4Fe2Co3Sn3O16

High-Entropy Materials HEA

MP-ID: mp-774889 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe2Co3Sn3O16

MP-ID

mp-774889

Elements

Sites

Density

5.1342

g/cm³

Volume

300.26

Å³

Cell a

5.9979

Cell b

6.0306

Cell c

9.6248

α Angle

90.22

β Angle

89.13

γ Angle

120.39

Space Group

Point Group

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
9.19	9.6236	4.7	(0,0,1)
16.99	5.2183	1.1	(1,-1,0)
17.05	5.2019	1.3	(0,1,0)
17.14	5.1731	9.1	(1,0,0)
18.44	4.8118	100.0	(0,0,2)
19.26	4.6087	14.1	(1,-1,1)
19.36	4.5860	11.9	(1,0,1)
19.36	4.5846	13.2	(0,1,1)
19.43	4.5677	18.7	(0,1,-1)
19.44	4.5662	16.9	(1,-1,-1)
19.61	4.5276	24.5	(1,0,-1)
25.03	3.5571	5.1	(1,-1,2)
25.08	3.5506	10.3	(1,0,2)
25.16	3.5401	5.2	(0,1,2)
25.27	3.5246	4.9	(0,1,-2)
25.32	3.5181	4.9	(1,-1,-2)
25.47	3.4966	8.3	(1,0,-2)
31.05	2.8805	4.4	(1,-2,1)
31.12	2.8742	4.5	(1,-2,-1)
32.60	2.7464	6.9	(1,-1,3)
32.62	2.7452	8.8	(1,0,3)
32.73	2.7358	6.7	(0,1,3)
32.87	2.7251	5.6	(0,1,-3)
32.94	2.7194	5.5	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-1.80362

eV/atom

Energy/atom

-6.70262

eV/atom

Energy above Hull

0.0582

eV/atom

Uncorrected Energy

-5.9734

eV/atom

Volume/atom

10.72

Å³

c/a Ratio

1.6047

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036630

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

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.1027

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.147%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9579

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.473

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabukdb aaadzajl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774889

Reference Citation

The crystal structure and related material properties of Li4Fe2Co3Sn3O16 were obtained from the Materials Project database (MP-ID: mp-774889, 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_Li4Fe2Co3Sn3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99788477
_cell_length_b   6.03055410
_cell_length_c   9.62479821
_cell_angle_alpha   90.22281582
_cell_angle_beta   89.12761380
_cell_angle_gamma   120.39129014
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe2Co3Sn3O16
_chemical_formula_sum   'Li4 Fe2 Co3 Sn3 O16'
_cell_volume   300.25973181
_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  0.35206300  0.67444700  0.88484100  1.0
  Li  Li1  1  0.95786900  0.97844400  0.99200100  1.0
  Li  Li2  1  0.97288800  0.98450200  0.50265200  1.0
  Li  Li3  1  0.67559900  0.33731800  0.39788600  1.0
  Fe  Fe4  1  0.33854500  0.67386500  0.49670300  1.0
  Fe  Fe5  1  0.67917300  0.34193400  0.98870400  1.0
  Co  Co6  1  0.65981500  0.83011900  0.21578200  1.0
  Co  Co7  1  0.83142400  0.65932600  0.71420800  1.0
  Co  Co8  1  0.83096200  0.16960100  0.71269900  1.0
  Sn  Sn9  1  0.17091200  0.83123500  0.21506400  1.0
  Sn  Sn10  1  0.17074100  0.33945500  0.21405800  1.0
  Sn  Sn11  1  0.33929400  0.17013200  0.71491100  1.0
  O  O12  1  0.15464400  0.83179900  0.59758400  1.0
  O  O13  1  0.03674500  0.51839900  0.34844300  1.0
  O  O14  1  0.35447100  0.67710000  0.09983900  1.0
  O  O15  1  0.97829900  0.98977300  0.31579500  1.0
  O  O16  1  0.97730700  0.99001000  0.80692400  1.0
  O  O17  1  0.14515400  0.32055400  0.59982000  1.0
  O  O18  1  0.49578900  0.96436400  0.33981800  1.0
  O  O19  1  0.49494500  0.53089100  0.34018600  1.0
  O  O20  1  0.32113700  0.15897500  0.08652900  1.0
  O  O21  1  0.67171900  0.84184300  0.61255300  1.0
  O  O22  1  0.53684300  0.49345400  0.83942700  1.0
  O  O23  1  0.54348900  0.04297300  0.83690400  1.0
  O  O24  1  0.68928600  0.34303800  0.60906100  1.0
  O  O25  1  0.82985100  0.67112800  0.10006900  1.0
  O  O26  1  0.96234500  0.47801800  0.82541600  1.0
  O  O27  1  0.82869300  0.15760300  0.09995900  1.0

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