Li4Fe3Ni3(SnO8)2

High-Entropy Materials HEA

MP-ID: mp-774855 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Ni3(SnO8)2

MP-ID

mp-774855

Elements

Sites

Density

4.8880

g/cm³

Volume

293.79

Å³

Cell a

5.9403

Cell b

5.8773

Cell c

9.6915

α Angle

89.85

β Angle

90.71

γ Angle

119.73

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
17.19	5.1578	10.8	(1,0,0)
17.36	5.1097	7.1	(1,-1,0)
17.38	5.1035	5.3	(0,1,0)
18.31	4.8453	81.8	(0,0,2)
19.39	4.5772	89.4	(1,0,-1)
19.57	4.5359	95.0	(1,-1,-1)
19.60	4.5293	96.5	(1,0,1)
19.63	4.5231	96.6	(0,1,-1)
19.69	4.5081	100.0	(0,1,1)
19.71	4.5040	96.2	(1,-1,1)
25.06	3.5541	35.1	(1,0,-2)
25.22	3.5310	32.4	(1,-1,-2)
25.30	3.5210	30.9	(0,1,-2)
25.38	3.5093	34.4	(1,0,2)
25.40	3.5069	29.0	(0,1,2)
25.44	3.5010	29.9	(1,-1,2)
30.09	2.9697	13.0	(2,-1,0)
30.13	2.9661	13.0	(1,1,0)
30.42	2.9387	12.8	(1,-2,0)
32.52	2.7534	44.4	(1,0,-3)
32.67	2.7410	42.1	(1,-1,-3)
32.75	2.7344	40.7	(0,1,-3)
32.87	2.7245	39.9	(0,1,3)
32.90	2.7221	38.3	(1,0,3)

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Energy Properties

Formation Energy/atom

-1.65728

eV/atom

Energy/atom

-6.57059

eV/atom

Energy above Hull

0.0289

eV/atom

Uncorrected Energy

-5.6641

eV/atom

Volume/atom

10.49

Å³

c/a Ratio

1.6315

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054460

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

2.8412

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.469%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9590

smaller = more stable mixing

VEC

4.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.893

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjta aaadzczm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774855

Reference Citation

The crystal structure and related material properties of Li4Fe3Ni3(SnO8)2 were obtained from the Materials Project database (MP-ID: mp-774855, 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_Li4Fe3Ni3(SnO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94027537
_cell_length_b   5.87731667
_cell_length_c   9.69145955
_cell_angle_alpha   89.84945154
_cell_angle_beta   90.70635459
_cell_angle_gamma   119.73295882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Ni3(SnO8)2
_chemical_formula_sum   'Li4 Fe3 Ni3 Sn2 O16'
_cell_volume   293.78616569
_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  0.32706400  0.66308700  0.89259400  1.0
  Li  Li1  1  0.99684200  0.99786900  0.99270000  1.0
  Li  Li2  1  0.00044900  0.00049700  0.49548000  1.0
  Li  Li3  1  0.67031500  0.33590500  0.39574900  1.0
  Fe  Fe4  1  0.16853400  0.82918600  0.21414700  1.0
  Fe  Fe5  1  0.16885600  0.33873900  0.21422700  1.0
  Fe  Fe6  1  0.33851200  0.16900200  0.71479400  1.0
  Ni  Ni7  1  0.65985200  0.83093100  0.21436700  1.0
  Ni  Ni8  1  0.82848100  0.66091300  0.71395100  1.0
  Ni  Ni9  1  0.82779500  0.16785200  0.71396900  1.0
  Sn  Sn10  1  0.33994500  0.67198000  0.49189400  1.0
  Sn  Sn11  1  0.66254300  0.32978300  0.99032600  1.0
  O  O12  1  0.16909000  0.84450100  0.60070300  1.0
  O  O13  1  0.03455200  0.51790400  0.34144400  1.0
  O  O14  1  0.32943500  0.66752400  0.10662600  1.0
  O  O15  1  0.99946300  0.99612500  0.30727500  1.0
  O  O16  1  0.99220600  0.99696800  0.80413800  1.0
  O  O17  1  0.17287100  0.32636400  0.59904100  1.0
  O  O18  1  0.48547500  0.96969500  0.34054600  1.0
  O  O19  1  0.49492000  0.52882900  0.33922700  1.0
  O  O20  1  0.32115700  0.15979100  0.10025800  1.0
  O  O21  1  0.69087200  0.84820700  0.60211400  1.0
  O  O22  1  0.50940400  0.48007200  0.84004000  1.0
  O  O23  1  0.50638400  0.02868300  0.83993200  1.0
  O  O24  1  0.67263200  0.33626500  0.61163900  1.0
  O  O25  1  0.84128300  0.67659500  0.09812400  1.0
  O  O26  1  0.95750200  0.47558100  0.83359900  1.0
  O  O27  1  0.83356500  0.15145200  0.09893700  1.0

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