Li4Mn2Co3Sn3O16

High-Entropy Materials HEA

MP-ID: mp-850186 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Mn2Co3Sn3O16

MP-ID

mp-850186

Elements

Sites

Density

5.1465

g/cm³

Volume

298.96

Å³

Cell a

5.9626

Cell b

6.0104

Cell c

9.5854

α Angle

89.59

β Angle

91.27

γ Angle

119.48

Space Group

Point Group

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
9.23	9.5830	4.6	(0,0,1)
16.95	5.2321	1.5	(0,1,0)
17.09	5.1894	1.1	(1,0,0)
17.15	5.1699	9.5	(1,-1,0)
18.52	4.7915	100.0	(0,0,2)
19.28	4.6048	13.9	(1,0,-1)
19.29	4.6007	18.8	(0,1,-1)
19.36	4.5838	13.3	(0,1,1)
19.37	4.5827	12.0	(1,-1,-1)
19.63	4.5228	18.9	(1,0,1)
19.65	4.5179	25.1	(1,-1,1)
25.02	3.5586	4.5	(1,0,-2)
25.12	3.5445	12.3	(1,-1,-2)
25.15	3.5414	5.8	(0,1,-2)
25.26	3.5259	5.2	(0,1,2)
25.56	3.4848	7.9	(1,-1,2)
25.57	3.4833	4.9	(1,0,2)
30.95	2.8896	4.8	(1,1,-1)
31.22	2.8649	4.8	(1,1,1)
32.60	2.7467	7.1	(1,0,-3)
32.70	2.7384	7.4	(1,-1,-3)
32.78	2.7317	5.3	(0,1,-3)
32.92	2.7211	6.3	(0,1,3)
33.22	2.6970	5.3	(1,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

-1.85818

eV/atom

Energy/atom

-6.80661

eV/atom

Energy above Hull

0.0893

eV/atom

Uncorrected Energy

-6.1194

eV/atom

Volume/atom

10.68

Å³

c/a Ratio

1.6076

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023410

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

0.7501

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.173%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9775

smaller = more stable mixing

VEC

4.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.284

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzoin aaadzeax

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850186

Reference Citation

The crystal structure and related material properties of Li4Mn2Co3Sn3O16 were obtained from the Materials Project database (MP-ID: mp-850186, 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_Li4Mn2Co3Sn3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96260500
_cell_length_b   6.01038888
_cell_length_c   9.58539634
_cell_angle_alpha   89.59394061
_cell_angle_beta   91.27008702
_cell_angle_gamma   119.48116205
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn2Co3Sn3O16
_chemical_formula_sum   'Li4 Mn2 Co3 Sn3 O16'
_cell_volume   298.96153866
_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  0.32474600  0.67816600  0.88900800  1.0
  Li  Li1  1  0.01934100  0.97320000  0.99027300  1.0
  Li  Li2  1  0.01168900  0.97943500  0.50162100  1.0
  Li  Li3  1  0.66502000  0.33890600  0.40277800  1.0
  Mn  Mn4  1  0.33151800  0.67126300  0.49549900  1.0
  Mn  Mn5  1  0.66007800  0.34080300  0.97863600  1.0
  Co  Co6  1  0.17537700  0.83272500  0.21325700  1.0
  Co  Co7  1  0.33279000  0.16541200  0.71566200  1.0
  Co  Co8  1  0.82330600  0.65801400  0.71565700  1.0
  Sn  Sn9  1  0.17417300  0.34193600  0.21280500  1.0
  Sn  Sn10  1  0.66251400  0.83422500  0.21290300  1.0
  Sn  Sn11  1  0.83090200  0.16853600  0.71098100  1.0
  O  O12  1  0.16391100  0.30926700  0.59912100  1.0
  O  O13  1  0.48869400  0.52328400  0.34665200  1.0
  O  O14  1  0.32061000  0.67592500  0.09845600  1.0
  O  O15  1  0.01814200  0.99345500  0.31291200  1.0
  O  O16  1  0.00593400  0.98695000  0.80843200  1.0
  O  O17  1  0.66680400  0.82417600  0.59756100  1.0
  O  O18  1  0.04706900  0.54046400  0.34235600  1.0
  O  O19  1  0.47903900  0.97810000  0.33199700  1.0
  O  O20  1  0.83812300  0.16644800  0.08548900  1.0
  O  O21  1  0.16148600  0.83034800  0.61455800  1.0
  O  O22  1  0.51160400  0.04993800  0.84623700  1.0
  O  O23  1  0.94961100  0.49169700  0.84640500  1.0
  O  O24  1  0.64946200  0.34170100  0.61114400  1.0
  O  O25  1  0.33395000  0.16038800  0.09479500  1.0
  O  O26  1  0.51644300  0.47910800  0.83598900  1.0
  O  O27  1  0.83736600  0.66583200  0.09665600  1.0

Get direct link