Li4Ti3Cr3(SnO8)2

High-Entropy Materials HEA

MP-ID: mp-776780 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti3Cr3(SnO8)2

MP-ID

mp-776780

Elements

Sites

Density

4.5001

g/cm³

Volume

302.86

Å³

Cell a

5.9658

Cell b

5.9658

Cell c

9.8176

α Angle

89.91

β Angle

89.91

γ Angle

60.09

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
17.15	5.1710	11.2	(1,0,-1,0)
17.17	5.1642	6.3	(1,1,-2,0)
18.07	4.9088	22.4	(0,0,0,2)
19.39	4.5768	100.0	(1,0,-1,1)
19.41	4.5738	49.6	(1,1,-2,1)
19.41	4.5736	98.5	(1,0,-1,-1)
19.44	4.5672	48.4	(1,1,-2,-1)
25.00	3.5617	27.9	(1,0,-1,2)
25.01	3.5610	15.5	(1,1,-2,2)
25.02	3.5586	34.3	(1,0,-1,-2)
25.05	3.5549	15.3	(1,1,-2,-2)
29.92	2.9868	9.6	(1,-1,0,0)
29.96	2.9829	19.1	(2,1,-3,0)
32.36	2.7664	17.9	(1,1,-2,3)
32.36	2.7664	40.1	(1,0,-1,3)
32.39	2.7642	38.2	(1,0,-1,-3)
32.41	2.7621	21.3	(1,1,-2,-3)
34.70	2.5855	20.6	(2,0,-2,0)
34.74	2.5821	10.1	(2,2,-4,0)
35.17	2.5516	54.3	(1,-1,0,2)
35.18	2.5508	54.0	(2,1,-3,2)
35.23	2.5474	53.2	(2,1,-3,-2)
35.91	2.5008	27.5	(2,0,-2,1)
35.93	2.4997	26.3	(2,0,-2,-1)

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Energy Properties

Formation Energy/atom

-2.66316

eV/atom

Energy/atom

-7.92987

eV/atom

Energy above Hull

0.0294

eV/atom

Uncorrected Energy

-7.3231

eV/atom

Volume/atom

10.82

Å³

c/a Ratio

1.6457

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033020

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

0.1164

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.993%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0111

smaller = more stable mixing

VEC

3.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.821

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkgn aaadytfa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776780

Reference Citation

The crystal structure and related material properties of Li4Ti3Cr3(SnO8)2 were obtained from the Materials Project database (MP-ID: mp-776780, 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…

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Raw CIF Data

# generated using pymatgen
data_Li4Ti3Cr3(SnO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96576771
_cell_length_b   5.96576771
_cell_length_c   9.81762276
_cell_angle_alpha   89.91400109
_cell_angle_beta   89.91400109
_cell_angle_gamma   60.08685576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Cr3(SnO8)2
_chemical_formula_sum   'Li4 Ti3 Cr3 Sn2 O16'
_cell_volume   302.86454404
_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  0.66540600  0.66540600  0.89288500  1.0
  Li  Li1  1  0.99910800  0.99910800  0.99244200  1.0
  Li  Li2  1  0.99910800  0.99910800  0.49408800  1.0
  Li  Li3  1  0.33353600  0.33353600  0.39673400  1.0
  Ti  Ti4  1  0.17030900  0.17030900  0.71530500  1.0
  Ti  Ti5  1  0.82931400  0.34026400  0.21522900  1.0
  Ti  Ti6  1  0.34026400  0.82931400  0.21522900  1.0
  Cr  Cr7  1  0.82978900  0.82978900  0.21364900  1.0
  Cr  Cr8  1  0.66133200  0.16851100  0.71429600  1.0
  Cr  Cr9  1  0.16851100  0.66133200  0.71429600  1.0
  Sn  Sn10  1  0.66970500  0.66970500  0.49375900  1.0
  Sn  Sn11  1  0.33605400  0.33605400  0.98841200  1.0
  O  O12  1  0.84425600  0.32272200  0.60171400  1.0
  O  O13  1  0.51851600  0.51851600  0.33974700  1.0
  O  O14  1  0.66347700  0.66347700  0.10504800  1.0
  O  O15  1  0.99918600  0.99918600  0.30902600  1.0
  O  O16  1  0.00235100  0.00235100  0.80883500  1.0
  O  O17  1  0.32272200  0.84425600  0.60171400  1.0
  O  O18  1  0.96481800  0.51363000  0.33740200  1.0
  O  O19  1  0.51363000  0.96481800  0.33740200  1.0
  O  O20  1  0.16335600  0.16335600  0.10169900  1.0
  O  O21  1  0.84106700  0.84106700  0.59930900  1.0
  O  O22  1  0.47761400  0.03302500  0.83740000  1.0
  O  O23  1  0.03302500  0.47761400  0.83740000  1.0
  O  O24  1  0.32839300  0.32839300  0.60660600  1.0
  O  O25  1  0.67903500  0.16425900  0.10071600  1.0
  O  O26  1  0.48238400  0.48238400  0.83680200  1.0
  O  O27  1  0.16425900  0.67903500  0.10071600  1.0

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