Li4Cr2Fe3Sn3O16

High-Entropy Materials HEA

MP-ID: mp-777903 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cr2Fe3Sn3O16

MP-ID

mp-777903

Elements

Sites

Density

4.8251

g/cm³

Volume

313.66

Å³

Cell a

6.1218

Cell b

6.1218

Cell c

9.6694

α Angle

89.77

β Angle

89.77

γ Angle

59.95

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
9.15	9.6693	6.5	(0,0,0,1)
16.72	5.3030	13.5	(1,1,-2,0)
16.73	5.2989	3.7	(1,0,-1,0)
18.35	4.8347	100.0	(0,0,0,2)
19.05	4.6586	11.9	(1,1,-2,1)
19.08	4.6513	28.3	(1,0,-1,1)
19.12	4.6424	39.1	(1,0,-1,-1)
19.12	4.6408	29.7	(1,1,-2,-1)
24.87	3.5808	11.7	(1,1,-2,2)
24.90	3.5755	11.0	(1,0,-1,2)
24.96	3.5675	11.1	(1,0,-1,-2)
24.98	3.5647	9.7	(1,1,-2,-2)
30.60	2.9215	1.0	(2,1,-3,1)
30.66	2.9161	10.4	(1,-1,0,1)
32.44	2.7599	8.2	(1,1,-2,3)
32.48	2.7565	12.8	(1,0,-1,3)
32.55	2.7509	10.0	(1,0,-1,-3)
32.58	2.7488	5.1	(1,1,-2,-3)
33.81	2.6515	7.9	(2,2,-4,0)
33.83	2.6494	15.7	(2,0,-2,0)
34.62	2.5908	16.6	(2,1,-3,2)
34.71	2.5847	17.1	(1,-1,0,2)
34.75	2.5816	17.8	(2,1,-3,-2)
35.05	2.5601	17.1	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-2.02339

eV/atom

Energy/atom

-7.15010

eV/atom

Energy above Hull

0.0680

eV/atom

Uncorrected Energy

-6.3730

eV/atom

Volume/atom

11.20

Å³

c/a Ratio

1.5795

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.063760

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

2.8742

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.237%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9735

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.829

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkie aaadzeap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777903

Reference Citation

The crystal structure and related material properties of Li4Cr2Fe3Sn3O16 were obtained from the Materials Project database (MP-ID: mp-777903, 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_Li4Cr2Fe3Sn3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12183844
_cell_length_b   6.12183844
_cell_length_c   9.66941757
_cell_angle_alpha   89.77475537
_cell_angle_beta   89.77475537
_cell_angle_gamma   59.94789008
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr2Fe3Sn3O16
_chemical_formula_sum   'Li4 Cr2 Fe3 Sn3 O16'
_cell_volume   313.66200826
_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  0.66938700  0.66938700  0.88814500  1.0
  Li  Li1  1  0.98864600  0.98864600  0.99131600  1.0
  Li  Li2  1  0.99103400  0.99103400  0.50019700  1.0
  Li  Li3  1  0.33428100  0.33428100  0.39545000  1.0
  Cr  Cr4  1  0.66910600  0.66910600  0.48970900  1.0
  Cr  Cr5  1  0.33827200  0.33827200  0.98246000  1.0
  Fe  Fe6  1  0.83124000  0.83124000  0.21526900  1.0
  Fe  Fe7  1  0.65960600  0.17054000  0.71442600  1.0
  Fe  Fe8  1  0.17054000  0.65960600  0.71442600  1.0
  Sn  Sn9  1  0.83163100  0.33913900  0.21293100  1.0
  Sn  Sn10  1  0.33913900  0.83163100  0.21293100  1.0
  Sn  Sn11  1  0.17093100  0.17093100  0.71252700  1.0
  O  O12  1  0.83393200  0.33020500  0.59685100  1.0
  O  O13  1  0.51982500  0.51982500  0.34756300  1.0
  O  O14  1  0.67187200  0.67187200  0.09768900  1.0
  O  O15  1  0.99674900  0.99674900  0.31507600  1.0
  O  O16  1  0.99493900  0.99493900  0.80596600  1.0
  O  O17  1  0.33020500  0.83393200  0.59685100  1.0
  O  O18  1  0.95865900  0.52391500  0.34567600  1.0
  O  O19  1  0.52391500  0.95865900  0.34567600  1.0
  O  O20  1  0.16328200  0.16328200  0.09400800  1.0
  O  O21  1  0.83223800  0.83223800  0.60259700  1.0
  O  O22  1  0.48407500  0.04267500  0.84433600  1.0
  O  O23  1  0.04267500  0.48407500  0.84433600  1.0
  O  O24  1  0.34056900  0.34056900  0.60194800  1.0
  O  O25  1  0.67140100  0.16319400  0.09933500  1.0
  O  O26  1  0.47985000  0.47985000  0.84081100  1.0
  O  O27  1  0.16319400  0.67140100  0.09933500  1.0

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