Li4Fe3Co2Sn3O16

High-Entropy Materials HEA

MP-ID: mp-775387 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Co2Sn3O16

MP-ID

mp-775387

Elements

Sites

Density

5.0147

g/cm³

Volume

306.39

Å³

Cell a

6.1052

Cell b

6.1052

Cell c

9.4855

α Angle

89.95

β Angle

89.95

γ Angle

60.07

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
9.32	9.4855	7.0	(0,0,0,1)
16.76	5.2907	3.5	(1,0,-1,0)
16.77	5.2855	15.0	(1,1,-2,0)
18.71	4.7428	100.0	(0,0,0,2)
19.20	4.6215	49.5	(1,0,-1,1)
19.21	4.6196	37.5	(1,0,-1,-1)
19.22	4.6190	39.5	(1,1,-2,1)
19.23	4.6152	13.3	(1,1,-2,-1)
25.21	3.5324	14.6	(1,0,-1,2)
25.22	3.5317	11.0	(1,1,-2,2)
25.22	3.5307	13.1	(1,0,-1,-2)
25.24	3.5283	15.5	(1,1,-2,-2)
28.22	3.1618	1.1	(0,0,0,3)
30.74	2.9084	12.5	(1,-1,0,1)
30.76	2.9065	1.0	(2,1,-3,1)
30.78	2.9051	1.0	(2,1,-3,-1)
33.00	2.7147	11.5	(1,0,-1,3)
33.00	2.7145	6.0	(1,1,-2,3)
33.01	2.7135	16.1	(1,0,-1,-3)
33.03	2.7123	9.4	(1,1,-2,-3)
33.89	2.6454	20.2	(2,0,-2,0)
33.92	2.6428	9.6	(2,2,-4,0)
34.93	2.5687	21.4	(1,-1,0,2)
34.94	2.5678	22.3	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-1.77918

eV/atom

Energy/atom

-6.72591

eV/atom

Energy above Hull

0.1111

eV/atom

Uncorrected Energy

-5.9746

eV/atom

Volume/atom

10.94

Å³

c/a Ratio

1.5537

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052220

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

1.5292

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.159%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9594

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.236

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjpr aaadyzqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775387

Reference Citation

The crystal structure and related material properties of Li4Fe3Co2Sn3O16 were obtained from the Materials Project database (MP-ID: mp-775387, 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

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Raw CIF Data

# generated using pymatgen
data_Li4Fe3Co2Sn3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10519775
_cell_length_b   6.10519775
_cell_length_c   9.48551737
_cell_angle_alpha   89.95237091
_cell_angle_beta   89.95237091
_cell_angle_gamma   60.06533633
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Co2Sn3O16
_chemical_formula_sum   'Li4 Fe3 Co2 Sn3 O16'
_cell_volume   306.39133432
_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  0.32979200  0.32979200  0.88818300  1.0
  Li  Li1  1  0.01499000  0.01499000  0.98838900  1.0
  Li  Li2  1  0.01199900  0.01199900  0.50081900  1.0
  Li  Li3  1  0.66475100  0.66475100  0.39804300  1.0
  Fe  Fe4  1  0.16753700  0.16753700  0.21245400  1.0
  Fe  Fe5  1  0.34489900  0.82464300  0.71424300  1.0
  Fe  Fe6  1  0.82464300  0.34489900  0.71424300  1.0
  Co  Co7  1  0.32995800  0.32995800  0.48920000  1.0
  Co  Co8  1  0.66218400  0.66218400  0.97750500  1.0
  Sn  Sn9  1  0.16888200  0.66038900  0.21067100  1.0
  Sn  Sn10  1  0.66038900  0.16888200  0.21067100  1.0
  Sn  Sn11  1  0.82738700  0.82738700  0.71127400  1.0
  O  O12  1  0.17229100  0.65707400  0.59390800  1.0
  O  O13  1  0.47570100  0.47570100  0.35158000  1.0
  O  O14  1  0.32757400  0.32757400  0.09711300  1.0
  O  O15  1  0.00208800  0.00208800  0.31351500  1.0
  O  O16  1  0.00254800  0.00254800  0.80039300  1.0
  O  O17  1  0.65707400  0.17229100  0.59390800  1.0
  O  O18  1  0.04931800  0.47005200  0.35142600  1.0
  O  O19  1  0.47005200  0.04931800  0.35142600  1.0
  O  O20  1  0.83455300  0.83455300  0.09367200  1.0
  O  O21  1  0.17580300  0.17580300  0.59883900  1.0
  O  O22  1  0.51907900  0.94955500  0.85050600  1.0
  O  O23  1  0.94955500  0.51907900  0.85050600  1.0
  O  O24  1  0.66077400  0.66077400  0.59920700  1.0
  O  O25  1  0.33595500  0.83466000  0.09931400  1.0
  O  O26  1  0.52292800  0.52292800  0.84763500  1.0
  O  O27  1  0.83466000  0.33595500  0.09931400  1.0

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