Li4Fe3Co3(SnO8)2

高熵材料 HEA

MP-ID: mp-793779 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Co3(SnO8)2

MP-ID

mp-793779

Elements

Sites

Density

4.7821

g/cm³

Volume

300.54

Å³

Cell a

5.9443

Cell b

5.9443

Cell c

9.7906

α Angle

89.42

β Angle

89.42

γ Angle

60.32

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
17.17	5.1643	8.0	(1,0,-1,0)
17.25	5.1393	4.1	(1,1,-2,0)
18.12	4.8950	38.4	(0,0,0,2)
19.39	4.5789	100.0	(1,0,-1,1)
19.41	4.5724	51.7	(1,1,-2,1)
19.48	4.5567	95.9	(1,0,-1,-1)
19.60	4.5287	46.9	(1,1,-2,-1)
24.97	3.5654	16.6	(1,1,-2,2)
24.99	3.5631	33.8	(1,0,-1,2)
25.14	3.5423	32.6	(1,0,-1,-2)
25.27	3.5240	15.3	(1,1,-2,-2)
29.92	2.9865	7.0	(1,-1,0,0)
30.07	2.9720	13.8	(2,1,-3,0)
32.32	2.7695	20.5	(1,1,-2,3)
32.37	2.7660	40.7	(1,0,-1,3)
32.54	2.7514	40.3	(1,0,-1,-3)
32.68	2.7404	20.1	(1,1,-2,-3)
34.74	2.5822	24.9	(2,0,-2,0)
34.92	2.5696	12.7	(2,2,-4,0)
35.17	2.5519	55.1	(2,1,-3,2)
35.20	2.5495	56.4	(1,-1,0,2)
35.50	2.5290	56.5	(2,1,-3,-2)
35.92	2.5004	35.9	(2,0,-2,1)
36.02	2.4932	35.3	(2,0,-2,-1)

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Energy Properties

Formation Energy/atom

-1.74141

eV/atom

Energy/atom

-6.79972

eV/atom

Energy above Hull

0.0516

eV/atom

Uncorrected Energy

-5.9899

eV/atom

Volume/atom

10.73

Å³

c/a Ratio

1.6471

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.0014

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.056570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

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

1.5065

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.509%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9615

smaller = more stable mixing

VEC

4.536

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkhs aaadzfoz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-793779

Reference Citation

The crystal structure and related material properties of Li4Fe3Co3(SnO8)2 were obtained from the Materials Project database (MP-ID: mp-793779, 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_Li4Fe3Co3(SnO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94431180
_cell_length_b   5.94431180
_cell_length_c   9.79055969
_cell_angle_alpha   89.42100233
_cell_angle_beta   89.42100233
_cell_angle_gamma   60.31935315
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Co3(SnO8)2
_chemical_formula_sum   'Li4 Fe3 Co3 Sn2 O16'
_cell_volume   300.53858812
_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  0.66495400  0.66495400  0.10500900  1.0
  Li  Li1  1  0.00297900  0.00297900  0.00510000  1.0
  Li  Li2  1  0.00227500  0.00227500  0.50647400  1.0
  Li  Li3  1  0.33165500  0.33165500  0.60622500  1.0
  Fe  Fe4  1  0.83077900  0.83077900  0.78643100  1.0
  Fe  Fe5  1  0.17032800  0.66190100  0.28564100  1.0
  Fe  Fe6  1  0.66190100  0.17032800  0.28564100  1.0
  Co  Co7  1  0.33872600  0.83281000  0.78560200  1.0
  Co  Co8  1  0.83281000  0.33872600  0.78560200  1.0
  Co  Co9  1  0.16993200  0.16993200  0.28580200  1.0
  Sn  Sn10  1  0.66609300  0.66609300  0.51015200  1.0
  Sn  Sn11  1  0.33351300  0.33351300  0.00989700  1.0
  O  O12  1  0.32355400  0.84087100  0.39957300  1.0
  O  O13  1  0.51611600  0.51611600  0.66341200  1.0
  O  O14  1  0.66137400  0.66137400  0.89142700  1.0
  O  O15  1  0.00359700  0.00359700  0.69336000  1.0
  O  O16  1  0.00443000  0.00443000  0.19204200  1.0
  O  O17  1  0.84087100  0.32355400  0.39957300  1.0
  O  O18  1  0.51134200  0.96488100  0.66226400  1.0
  O  O19  1  0.96488100  0.51134200  0.66226400  1.0
  O  O20  1  0.16284900  0.16284900  0.89589900  1.0
  O  O21  1  0.83954400  0.83954400  0.40186200  1.0
  O  O22  1  0.03337000  0.47785500  0.16103100  1.0
  O  O23  1  0.47785500  0.03337000  0.16103100  1.0
  O  O24  1  0.32988400  0.32988400  0.39326200  1.0
  O  O25  1  0.16292200  0.67866600  0.89961900  1.0
  O  O26  1  0.48266300  0.48266300  0.15918300  1.0
  O  O27  1  0.67866600  0.16292200  0.89961900  1.0

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