Li4Ti2Cr3Sn3O16

High-Entropy Materials HEA

MP-ID: mp-776772 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti2Cr3Sn3O16

MP-ID

mp-776772

Elements

Sites

Density

4.7392

g/cm³

Volume

312.40

Å³

Cell a

6.1077

Cell b

6.1077

Cell c

9.6552

α Angle

89.39

β Angle

89.39

γ Angle

60.16

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
9.16	9.6545	7.2	(0,0,0,1)
16.73	5.2979	4.1	(1,0,-1,0)
16.78	5.2847	15.4	(1,1,-2,0)
18.38	4.8273	100.0	(0,0,0,2)
19.05	4.6599	10.5	(1,1,-2,1)
19.06	4.6567	25.1	(1,0,-1,1)
19.16	4.6325	37.0	(1,0,-1,-1)
19.25	4.6118	28.9	(1,1,-2,-1)
24.83	3.5862	13.1	(1,1,-2,2)
24.88	3.5792	9.0	(1,0,-1,2)
25.03	3.5573	10.4	(1,0,-1,-2)
25.14	3.5425	10.4	(1,1,-2,-2)
27.72	3.2182	1.1	(0,0,0,3)
29.25	3.0537	1.1	(2,1,-3,0)
30.61	2.9205	1.1	(2,1,-3,1)
30.64	2.9181	12.7	(1,-1,0,1)
30.80	2.9026	1.1	(2,1,-3,-1)
32.39	2.7638	7.9	(1,1,-2,3)
32.46	2.7581	13.1	(1,0,-1,3)
32.65	2.7430	9.2	(1,0,-1,-3)
32.76	2.7337	4.8	(1,1,-2,-3)
33.84	2.6489	15.1	(2,0,-2,0)
33.93	2.6424	6.5	(2,2,-4,0)
34.59	2.5932	14.2	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-2.46515

eV/atom

Energy/atom

-7.59308

eV/atom

Energy above Hull

0.0757

eV/atom

Uncorrected Energy

-6.9863

eV/atom

Volume/atom

11.16

Å³

c/a Ratio

1.5808

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9936

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031990

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

0.1520

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.112%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9985

smaller = more stable mixing

VEC

3.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.148

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkgd aaadyxvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776772

Reference Citation

The crystal structure and related material properties of Li4Ti2Cr3Sn3O16 were obtained from the Materials Project database (MP-ID: mp-776772, 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_Li4Ti2Cr3Sn3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10770610
_cell_length_b   6.10770610
_cell_length_c   9.65523241
_cell_angle_alpha   89.38890560
_cell_angle_beta   89.38890560
_cell_angle_gamma   60.16061779
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti2Cr3Sn3O16
_chemical_formula_sum   'Li4 Ti2 Cr3 Sn3 O16'
_cell_volume   312.40448802
_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  0.67110600  0.67110600  0.88939200  1.0
  Li  Li1  1  0.98869500  0.98869500  0.99099500  1.0
  Li  Li2  1  0.99216900  0.99216900  0.50060900  1.0
  Li  Li3  1  0.33454800  0.33454800  0.39887100  1.0
  Ti  Ti4  1  0.67547300  0.67547300  0.49993500  1.0
  Ti  Ti5  1  0.34315000  0.34315000  0.98326100  1.0
  Cr  Cr6  1  0.82916300  0.82916300  0.21428700  1.0
  Cr  Cr7  1  0.65970600  0.17240500  0.71387300  1.0
  Cr  Cr8  1  0.17240500  0.65970600  0.71387300  1.0
  Sn  Sn9  1  0.83023700  0.33832200  0.21437000  1.0
  Sn  Sn10  1  0.33832200  0.83023700  0.21437000  1.0
  Sn  Sn11  1  0.17053200  0.17053200  0.71394800  1.0
  O  O12  1  0.83077300  0.33415700  0.59368600  1.0
  O  O13  1  0.51711000  0.51711000  0.34578200  1.0
  O  O14  1  0.67071100  0.67071100  0.09808800  1.0
  O  O15  1  0.99399000  0.99399000  0.31517800  1.0
  O  O16  1  0.99589800  0.99589800  0.80689400  1.0
  O  O17  1  0.33415700  0.83077300  0.59368600  1.0
  O  O18  1  0.95770400  0.52581100  0.34392100  1.0
  O  O19  1  0.52581100  0.95770400  0.34392100  1.0
  O  O20  1  0.16263900  0.16263900  0.09264900  1.0
  O  O21  1  0.82968900  0.82968900  0.59980300  1.0
  O  O22  1  0.48567500  0.04317900  0.84463800  1.0
  O  O23  1  0.04317900  0.48567500  0.84463800  1.0
  O  O24  1  0.33873500  0.33873500  0.60425700  1.0
  O  O25  1  0.66696700  0.16485000  0.09648900  1.0
  O  O26  1  0.47983400  0.47983400  0.83935400  1.0
  O  O27  1  0.16485000  0.66696700  0.09648900  1.0

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