Li2Fe3SnO8

高熵材料 HEA

MP-ID: mp-863443 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Li2Fe3SnO8

MP-ID

mp-863443

Elements

Sites

Density

4.5814

g/cm³

Volume

620.69

Å³

Cell a

8.5215

Cell b

8.5314

Cell c

8.5378

α Angle

89.74

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

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
14.64	6.0488	12.3	(0,1,1)
14.69	6.0313	15.2	(1,0,1)
14.69	6.0291	21.4	(1,1,0)
14.71	6.0209	8.7	(0,1,-1)
17.98	4.9325	72.5	(1,1,1)
18.04	4.9173	75.6	(1,1,-1)
20.81	4.2688	81.7	(0,0,2)
20.82	4.2657	81.8	(0,2,0)
20.85	4.2608	81.9	(2,0,0)
23.26	3.8247	5.1	(0,1,2)
23.27	3.8229	5.5	(0,2,1)
23.31	3.8167	11.3	(1,0,2)
23.32	3.8144	12.6	(1,2,0)
23.33	3.8124	12.8	(2,0,1)
23.34	3.8118	12.6	(2,1,0)
23.34	3.8106	5.9	(0,1,-2)
23.35	3.8089	5.3	(0,2,-1)
25.53	3.4893	7.3	(1,1,2)
25.54	3.4880	5.8	(1,2,1)
25.57	3.4833	8.5	(2,1,1)
25.61	3.4786	7.7	(1,1,-2)
25.61	3.4780	6.8	(2,1,-1)
25.62	3.4773	6.2	(1,2,-1)
29.54	3.0244	33.8	(0,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.75055

eV/atom

Energy/atom

-6.95206

eV/atom

Energy above Hull

0.1190

eV/atom

Uncorrected Energy

-6.0761

eV/atom

Volume/atom

11.08

Å³

c/a Ratio

1.0019

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

47.9997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.077330

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

30.5244

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9659

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.158

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzbwu aaaecktv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863443

Reference Citation

The crystal structure and related material properties of Li2Fe3SnO8 were obtained from the Materials Project database (MP-ID: mp-863443, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2Fe3SnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52150400
_cell_length_b   8.53140400
_cell_length_c   8.53775878
_cell_angle_alpha   89.73577873
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3SnO8
_chemical_formula_sum   'Li8 Fe12 Sn4 O32'
_cell_volume   620.69182156
_cell_formula_units_Z   4
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  0.12484300  0.37909100  0.12551500  1.0
  Li  Li1  1  0.25281500  0.25121100  0.50125400  1.0
  Li  Li2  1  0.75010700  0.25110900  0.99939000  1.0
  Li  Li3  1  0.87664700  0.12426200  0.62901900  1.0
  Li  Li4  1  0.37664700  0.87573800  0.37098100  1.0
  Li  Li5  1  0.25010700  0.74889100  0.00061000  1.0
  Li  Li6  1  0.75281500  0.74878900  0.49874600  1.0
  Li  Li7  1  0.62484300  0.62090900  0.87448500  1.0
  Fe  Fe8  1  0.38021500  0.38601200  0.87298800  1.0
  Fe  Fe9  1  0.62131100  0.38080100  0.63254600  1.0
  Fe  Fe10  1  0.88468100  0.37522800  0.36937800  1.0
  Fe  Fe11  1  0.11357300  0.12338500  0.86794200  1.0
  Fe  Fe12  1  0.37621200  0.11904100  0.13731300  1.0
  Fe  Fe13  1  0.61828600  0.11291600  0.37410200  1.0
  Fe  Fe14  1  0.11828600  0.88708400  0.62589800  1.0
  Fe  Fe15  1  0.87621200  0.88095900  0.86268700  1.0
  Fe  Fe16  1  0.61357300  0.87661500  0.13205800  1.0
  Fe  Fe17  1  0.38468100  0.62477200  0.63062200  1.0
  Fe  Fe18  1  0.12131100  0.61919900  0.36745400  1.0
  Fe  Fe19  1  0.88021500  0.61398800  0.12701200  1.0
  Sn  Sn20  1  0.49788700  0.49780900  0.25341400  1.0
  Sn  Sn21  1  0.49776300  0.00525000  0.75350300  1.0
  Sn  Sn22  1  0.99776300  0.99475000  0.24649700  1.0
  Sn  Sn23  1  0.99788700  0.50219100  0.74658600  1.0
  O  O24  1  0.87344200  0.39168800  0.13931500  1.0
  O  O25  1  0.11458800  0.40197600  0.37714100  1.0
  O  O26  1  0.39630800  0.38360600  0.63438600  1.0
  O  O27  1  0.61176400  0.37319600  0.85018800  1.0
  O  O28  1  0.85318300  0.37452200  0.61449300  1.0
  O  O29  1  0.63692900  0.36627800  0.39418000  1.0
  O  O30  1  0.37436200  0.36329000  0.10988000  1.0
  O  O31  1  0.13644700  0.36370700  0.87434400  1.0
  O  O32  1  0.86717800  0.13873300  0.37502800  1.0
  O  O33  1  0.62599800  0.14549200  0.61428800  1.0
  O  O34  1  0.36107800  0.14129800  0.88867200  1.0
  O  O35  1  0.13788300  0.12633400  0.11396000  1.0
  O  O36  1  0.38666700  0.12632700  0.36084100  1.0
  O  O37  1  0.61394100  0.11577800  0.13670000  1.0
  O  O38  1  0.88949500  0.11047400  0.87858000  1.0
  O  O39  1  0.12621100  0.11329000  0.63847100  1.0
  O  O40  1  0.62621100  0.88671000  0.36152900  1.0
  O  O41  1  0.38949500  0.88952600  0.12142000  1.0
  O  O42  1  0.11394100  0.88422200  0.86330000  1.0
  O  O43  1  0.88666700  0.87367300  0.63915900  1.0
  O  O44  1  0.63788300  0.87366600  0.88604000  1.0
  O  O45  1  0.86107800  0.85870200  0.11132800  1.0
  O  O46  1  0.12599800  0.85450800  0.38571200  1.0
  O  O47  1  0.36717800  0.86126700  0.62497200  1.0
  O  O48  1  0.63644700  0.63629300  0.12565600  1.0
  O  O49  1  0.87436200  0.63671000  0.89012000  1.0
  O  O50  1  0.13692900  0.63372200  0.60582000  1.0
  O  O51  1  0.35318300  0.62547800  0.38550700  1.0
  O  O52  1  0.11176400  0.62680400  0.14981200  1.0
  O  O53  1  0.89630800  0.61639400  0.36561400  1.0
  O  O54  1  0.61458800  0.59802400  0.62285900  1.0
  O  O55  1  0.37344200  0.60831200  0.86068500  1.0

Get direct link