Li4Co5SnO12

High-Entropy Materials HEA

MP-ID: mp-756712 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li4Co5SnO12

MP-ID

mp-756712

Elements

Sites

Density

5.0075

g/cm³

Volume

209.95

Å³

Cell a

5.0014

Cell b

5.0014

Cell c

9.8322

α Angle

85.32

β Angle

85.32

γ Angle

120.08

Space Group

C2/m

Point Group

2/m

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
9.12	9.7003	5.1	(0,0,0,1)
18.29	4.8502	100.0	(0,0,0,2)
21.45	4.1420	1.2	(1,0,-1,1)
22.47	3.9563	1.4	(1,-1,0,1)
23.87	3.7281	1.8	(1,0,-1,-1)
25.72	3.4639	1.7	(1,0,-1,2)
27.60	3.2314	1.5	(1,-1,0,2)
29.72	3.0061	1.2	(1,0,-1,-2)
36.46	2.4640	10.2	(1,1,-2,0)
36.48	2.4633	20.5	(2,-1,-1,1)
37.07	2.4251	6.0	(0,0,0,4)
38.01	2.3671	18.2	(2,-1,-1,-1)
38.17	2.3577	9.1	(1,1,-2,2)
39.16	2.3002	2.5	(1,1,-2,-1)
39.26	2.2950	5.0	(2,-1,-1,2)
42.11	2.1458	1.3	(2,-1,-1,-2)
43.84	2.0649	9.1	(1,1,-2,-2)
44.00	2.0577	18.1	(2,-1,-1,3)
47.89	1.8995	18.8	(2,-1,-1,-3)
48.16	1.8895	9.3	(1,1,-2,4)
50.07	1.8217	1.1	(1,1,-2,-3)
50.28	1.8145	2.1	(2,-1,-1,4)
56.96	1.6167	1.9	(0,0,0,6)
57.51	1.6025	5.0	(1,1,-2,-4)

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Energy Properties

Formation Energy/atom

-1.67103

eV/atom

Energy/atom

-6.52048

eV/atom

Energy above Hull

0.0479

eV/atom

Uncorrected Energy

-5.7735

eV/atom

Volume/atom

9.54

Å³

c/a Ratio

1.9659

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1178

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2934

J/mol·K

Ω Parameter

0.5357

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.898%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9988

smaller = more stable mixing

VEC

4.591

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.319

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8063

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabugao aaaeabiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756712

Reference Citation

The crystal structure and related material properties of Li4Co5SnO12 were obtained from the Materials Project database (MP-ID: mp-756712, 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_Li4Co5SnO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00134573
_cell_length_b   5.00134573
_cell_length_c   9.83221364
_cell_angle_alpha   85.32401319
_cell_angle_beta   85.32401319
_cell_angle_gamma   120.08366127
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co5SnO12
_chemical_formula_sum   'Li4 Co5 Sn1 O12'
_cell_volume   209.95367681
_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  0.42095500  0.75348000  0.74109400  1.0
  Li  Li1  1  0.24652000  0.57904500  0.25890600  1.0
  Li  Li2  1  0.75348000  0.42095500  0.74109400  1.0
  Li  Li3  1  0.57904500  0.24652000  0.25890600  1.0
  Co  Co4  1  0.16553300  0.83446700  0.50000000  1.0
  Co  Co5  1  0.66663100  0.33336900  0.00000000  1.0
  Co  Co6  1  0.33336900  0.66663100  0.00000000  1.0
  Co  Co7  1  0.83446700  0.16553300  0.50000000  1.0
  Co  Co8  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn9  1  0.00000000  0.00000000  0.00000000  1.0
  O  O10  1  0.32107800  0.96419000  0.11105500  1.0
  O  O11  1  0.03581000  0.67892200  0.88894500  1.0
  O  O12  1  0.52594300  0.86244700  0.39939900  1.0
  O  O13  1  0.86244700  0.52594300  0.39939900  1.0
  O  O14  1  0.13755300  0.47405700  0.60060100  1.0
  O  O15  1  0.79120100  0.79120100  0.60156100  1.0
  O  O16  1  0.47405700  0.13755300  0.60060100  1.0
  O  O17  1  0.96419000  0.32107800  0.11105500  1.0
  O  O18  1  0.60733200  0.60733200  0.11098500  1.0
  O  O19  1  0.67892200  0.03581000  0.88894500  1.0
  O  O20  1  0.39266800  0.39266800  0.88901500  1.0
  O  O21  1  0.20879900  0.20879900  0.39843900  1.0

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