Li4Cr2Co3Sn3O16

High-Entropy Materials HEA

MP-ID: mp-774884 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cr2Co3Sn3O16

MP-ID

mp-774884

Elements

Sites

Density

5.1754

g/cm³

Volume

295.40

Å³

Cell a

5.9483

Cell b

6.0071

Cell c

9.5449

α Angle

89.72

β Angle

89.40

γ Angle

119.98

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
9.27	9.5437	4.6	(0,0,1)
17.04	5.2032	1.4	(0,1,0)
17.13	5.1759	1.7	(1,-1,0)
17.21	5.1521	9.5	(1,0,0)
18.59	4.7718	100.0	(0,0,2)
19.33	4.5910	14.2	(0,1,1)
19.46	4.5620	12.4	(1,0,1)
19.48	4.5561	13.0	(1,-1,1)
19.53	4.5461	16.2	(0,1,-1)
19.54	4.5436	17.8	(1,-1,-1)
19.70	4.5058	23.4	(1,0,-1)
25.18	3.5375	5.1	(0,1,2)
25.25	3.5271	10.1	(1,0,2)
25.35	3.5141	5.3	(1,-1,2)
25.43	3.5026	4.9	(1,-1,-2)
25.47	3.4966	4.9	(0,1,-2)
25.63	3.4753	8.2	(1,0,-2)
31.18	2.8689	4.4	(1,-2,-1)
31.26	2.8610	4.5	(1,-2,1)
32.83	2.7284	5.7	(0,1,3)
32.87	2.7249	7.8	(1,0,3)
33.00	2.7142	5.6	(1,-1,3)
33.10	2.7063	5.0	(1,-1,-3)
33.18	2.7001	4.7	(0,1,-3)

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Energy Properties

Formation Energy/atom

-1.92668

eV/atom

Energy/atom

-6.91019

eV/atom

Energy above Hull

0.0738

eV/atom

Uncorrected Energy

-6.1993

eV/atom

Volume/atom

10.55

Å³

c/a Ratio

1.6046

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023700

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

0.9251

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.201%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9692

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.632

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjvv aaadywip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774884

Reference Citation

The crystal structure and related material properties of Li4Cr2Co3Sn3O16 were obtained from the Materials Project database (MP-ID: mp-774884, 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_Li4Cr2Co3Sn3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94828971
_cell_length_b   6.00709476
_cell_length_c   9.54484730
_cell_angle_alpha   89.71804768
_cell_angle_beta   89.40435209
_cell_angle_gamma   119.97591140
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr2Co3Sn3O16
_chemical_formula_sum   'Li4 Cr2 Co3 Sn3 O16'
_cell_volume   295.39864218
_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  0.35536000  0.68001600  0.88604000  1.0
  Li  Li1  1  0.94865800  0.97413200  0.99165300  1.0
  Li  Li2  1  0.96824300  0.98730200  0.50319600  1.0
  Li  Li3  1  0.67561100  0.33775400  0.39904600  1.0
  Cr  Cr4  1  0.33575900  0.66373500  0.49034700  1.0
  Cr  Cr5  1  0.67787000  0.33747800  0.98138300  1.0
  Co  Co6  1  0.66138200  0.83039400  0.21680200  1.0
  Co  Co7  1  0.83172800  0.66371400  0.71115200  1.0
  Co  Co8  1  0.83260600  0.17341200  0.71455600  1.0
  Sn  Sn9  1  0.17146600  0.83317300  0.21271200  1.0
  Sn  Sn10  1  0.17143000  0.33817900  0.21304400  1.0
  Sn  Sn11  1  0.33876500  0.17025900  0.71280000  1.0
  O  O12  1  0.14460400  0.82328700  0.59949300  1.0
  O  O13  1  0.03937800  0.51987900  0.35071600  1.0
  O  O14  1  0.35682100  0.67806100  0.09904900  1.0
  O  O15  1  0.97987300  0.98990400  0.31717000  1.0
  O  O16  1  0.97816500  0.98781800  0.80712800  1.0
  O  O17  1  0.15333400  0.32134900  0.59607700  1.0
  O  O18  1  0.49482900  0.96422300  0.34365700  1.0
  O  O19  1  0.49578600  0.53107600  0.34300200  1.0
  O  O20  1  0.32590900  0.16337300  0.08719600  1.0
  O  O21  1  0.66826700  0.82615200  0.61469000  1.0
  O  O22  1  0.54366600  0.49873500  0.83980400  1.0
  O  O23  1  0.53658900  0.04443100  0.84108400  1.0
  O  O24  1  0.69117400  0.34714900  0.60738400  1.0
  O  O25  1  0.82850400  0.67071300  0.10100600  1.0
  O  O26  1  0.96538300  0.48653700  0.82682500  1.0
  O  O27  1  0.82884200  0.15806500  0.10082300  1.0

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