Li5Co3(SnO5)2

高熵材料 HEA

MP-ID: mp-803661 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Co3(SnO5)2

MP-ID

mp-803661

Elements

Sites

Density

5.0585

g/cm³

Volume

199.89

Å³

Cell a

5.2664

Cell b

5.2732

Cell c

8.0187

α Angle

107.78

β Angle

101.88

γ Angle

100.79

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
12.08	7.3275	26.3	(0,0,1)
17.87	4.9646	16.5	(1,0,0)
18.00	4.9281	47.2	(0,1,-1)
18.34	4.8370	4.7	(0,1,0)
18.56	4.7815	100.0	(1,0,-1)
21.95	4.0501	41.8	(1,-1,0)
24.29	3.6637	5.9	(0,0,2)
24.32	3.6599	6.1	(1,0,1)
24.35	3.6550	6.3	(1,-1,1)
24.68	3.6071	8.2	(0,1,-2)
25.44	3.5016	54.4	(0,1,1)
26.54	3.3588	1.2	(1,1,-1)
29.03	3.0763	37.6	(1,1,0)
29.47	3.0308	17.6	(1,1,-2)
31.76	2.8172	1.2	(1,-1,2)
34.13	2.6268	21.5	(1,-1,-2)
34.26	2.6172	13.3	(1,0,2)
34.65	2.5888	17.5	(0,2,-1)
34.72	2.5838	4.9	(0,1,-3)
34.74	2.5820	2.4	(2,0,-1)
35.96	2.4974	2.2	(2,-1,0)
36.13	2.4859	2.1	(1,0,-3)
36.19	2.4823	2.5	(2,0,0)
36.65	2.4519	2.0	(1,1,-3)

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Energy Properties

Formation Energy/atom

0.99965

eV/atom

Energy/atom

-3.42253

eV/atom

Energy above Hull

2.9380

eV/atom

Uncorrected Energy

-2.8333

eV/atom

Volume/atom

9.99

Å³

c/a Ratio

1.5226

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.2426

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.036230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

0.4127

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.960%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0502

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.109

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtswb aaabwbuq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-803661

Reference Citation

The crystal structure and related material properties of Li5Co3(SnO5)2 were obtained from the Materials Project database (MP-ID: mp-803661, 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_Li5Co3(SnO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26638700
_cell_length_b   5.27315033
_cell_length_c   8.01865509
_cell_angle_alpha   107.78389806
_cell_angle_beta   101.87734033
_cell_angle_gamma   100.79038948
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Co3(SnO5)2
_chemical_formula_sum   'Li5 Co3 Sn2 O10'
_cell_volume   199.88894498
_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  0.41958300  0.11296000  0.40114000  1.0
  Li  Li1  1  0.82313400  0.69845900  0.79706800  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.17686600  0.30154100  0.20293200  1.0
  Li  Li4  1  0.58041700  0.88704000  0.59886000  1.0
  Co  Co5  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co6  1  0.90444700  0.10016500  0.89922500  1.0
  Co  Co7  1  0.09555300  0.89983500  0.10077500  1.0
  Sn  Sn8  1  0.71012500  0.30983700  0.69862600  1.0
  Sn  Sn9  1  0.28987500  0.69016300  0.30137400  1.0
  O  O10  1  0.35640800  0.38625600  0.85141400  1.0
  O  O11  1  0.42277000  0.79530800  0.95065300  1.0
  O  O12  1  0.05009900  0.22251200  0.54619500  1.0
  O  O13  1  0.76946700  0.03962500  0.22298300  1.0
  O  O14  1  0.13648400  0.56837100  0.66107900  1.0
  O  O15  1  0.86351600  0.43162900  0.33892100  1.0
  O  O16  1  0.23053300  0.96037500  0.77701700  1.0
  O  O17  1  0.94990100  0.77748800  0.45380500  1.0
  O  O18  1  0.57723000  0.20469200  0.04934700  1.0
  O  O19  1  0.64359200  0.61374400  0.14858600  1.0

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