Li4Fe3Cu3(SnO8)2

High-Entropy Materials HEA

MP-ID: mp-775631 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Cu3(SnO8)2

MP-ID

mp-775631

Elements

Sites

Density

4.8315

g/cm³

Volume

302.22

Å³

Cell a

5.9574

Cell b

5.9858

Cell c

9.7726

α Angle

89.97

β Angle

90.27

γ Angle

119.86

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
17.08	5.1912	6.8	(0,1,0)
17.16	5.1678	5.0	(1,-1,0)
17.16	5.1665	9.0	(1,0,0)
18.16	4.8862	79.3	(0,0,2)
19.34	4.5885	94.1	(0,1,-1)
19.38	4.5806	85.1	(0,1,1)
19.39	4.5772	100.0	(1,0,-1)
19.41	4.5741	95.4	(1,-1,-1)
19.46	4.5626	85.9	(1,-1,1)
19.48	4.5578	76.0	(1,0,1)
25.00	3.5617	30.8	(0,1,-2)
25.02	3.5592	32.1	(1,0,-2)
25.04	3.5559	28.4	(1,-1,-2)
25.05	3.5543	30.2	(0,1,2)
25.12	3.5450	27.9	(1,-1,2)
25.15	3.5410	32.5	(1,0,2)
29.85	2.9929	11.2	(1,-2,0)
29.86	2.9921	11.2	(1,1,0)
30.00	2.9787	11.0	(2,-1,0)
32.42	2.7619	35.4	(1,0,-3)
32.42	2.7618	37.4	(0,1,-3)
32.45	2.7595	37.9	(1,-1,-3)
32.48	2.7567	39.8	(0,1,3)
32.54	2.7519	39.5	(1,-1,3)

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Energy Properties

Formation Energy/atom

-1.61618

eV/atom

Energy/atom

-6.34940

eV/atom

Energy above Hull

0.0414

eV/atom

Uncorrected Energy

-5.7151

eV/atom

Volume/atom

10.79

Å³

c/a Ratio

1.6404

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.3046

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.050640

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

6.3974

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.643%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9599

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.775

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjow aaadzbex

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775631

Reference Citation

The crystal structure and related material properties of Li4Fe3Cu3(SnO8)2 were obtained from the Materials Project database (MP-ID: mp-775631, 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_Li4Fe3Cu3(SnO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95735835
_cell_length_b   5.98580634
_cell_length_c   9.77258667
_cell_angle_alpha   89.96885282
_cell_angle_beta   90.27061140
_cell_angle_gamma   119.85917999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Cu3(SnO8)2
_chemical_formula_sum   'Li4 Fe3 Cu3 Sn2 O16'
_cell_volume   302.22144412
_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  0.31756200  0.66044600  0.89778400  1.0
  Li  Li1  1  0.00351500  0.00312200  0.99434400  1.0
  Li  Li2  1  0.01449000  0.00674100  0.49198100  1.0
  Li  Li3  1  0.66124100  0.32749300  0.39589200  1.0
  Fe  Fe4  1  0.66131100  0.83187300  0.21396700  1.0
  Fe  Fe5  1  0.83238600  0.66205100  0.71442700  1.0
  Fe  Fe6  1  0.83166700  0.16971000  0.71521000  1.0
  Cu  Cu7  1  0.16933600  0.82950000  0.21480400  1.0
  Cu  Cu8  1  0.17243300  0.33959200  0.21456800  1.0
  Cu  Cu9  1  0.33955800  0.17070600  0.71386900  1.0
  Sn  Sn10  1  0.34002700  0.66775100  0.49063100  1.0
  Sn  Sn11  1  0.66638500  0.33606700  0.99047000  1.0
  O  O12  1  0.15513000  0.82925900  0.59695600  1.0
  O  O13  1  0.03414200  0.51002300  0.33888600  1.0
  O  O14  1  0.32059600  0.65966800  0.11263100  1.0
  O  O15  1  0.01386900  0.00778200  0.30264700  1.0
  O  O16  1  0.01898700  0.00879500  0.80639900  1.0
  O  O17  1  0.16103100  0.32145800  0.59911600  1.0
  O  O18  1  0.47850600  0.96554100  0.33866000  1.0
  O  O19  1  0.49285700  0.52187700  0.34096500  1.0
  O  O20  1  0.31881200  0.16363900  0.09873700  1.0
  O  O21  1  0.68351200  0.84316300  0.59845200  1.0
  O  O22  1  0.51701300  0.49125400  0.84173600  1.0
  O  O23  1  0.51008600  0.03179900  0.83938200  1.0
  O  O24  1  0.65066100  0.32521200  0.60916500  1.0
  O  O25  1  0.84220700  0.68238700  0.09958900  1.0
  O  O26  1  0.96224300  0.48018000  0.83970000  1.0
  O  O27  1  0.83043500  0.15321300  0.09687400  1.0

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