LiY2Ti2S2O5

High-Entropy Materials HEA

MP-ID: mp-644527 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

LiY2Ti2S2O5

MP-ID

mp-644527

Elements

Sites

Density

4.1307

g/cm³

Volume

170.70

Å³

Cell a

11.5030

Cell b

11.5030

Cell c

11.5030

α Angle

160.69

β Angle

160.17

γ Angle

27.82

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
7.92	11.1656	42.8	(1,1,-1)
15.87	5.5828	83.1	(2,2,-2)
22.80	3.9004	1.5	(0,1,-1)
23.39	3.8029	3.4	(1,0,-1)
23.91	3.7219	4.4	(3,3,-3)
25.47	3.4969	40.3	(1,2,-2)
26.01	3.4262	52.2	(2,1,-2)
30.16	2.9636	12.0	(2,3,-3)
30.62	2.9201	8.7	(3,2,-3)
32.06	2.7914	9.8	(4,4,-4)
32.39	2.7643	100.0	(1,-1,0)
33.39	2.6833	26.3	(2,0,-1)
36.15	2.4846	41.5	(3,4,-4)
36.26	2.4772	5.9	(3,1,-2)
36.54	2.4589	45.7	(4,3,-4)
40.39	2.2331	2.9	(5,5,-5)
40.66	2.2192	33.0	(4,2,-3)
43.01	2.1028	33.0	(4,5,-5)
43.35	2.0871	29.3	(5,4,-5)
45.81	1.9806	39.5	(1,-1,1)
46.22	1.9642	22.5	(5,3,-4)
46.57	1.9502	1.3	(0,2,-2)
47.10	1.9297	36.1	(1,-1,-1)
47.84	1.9015	1.2	(2,0,-2)

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Energy Properties

Formation Energy/atom

-3.09354

eV/atom

Energy/atom

-8.40460

eV/atom

Energy above Hull

0.0469

eV/atom

Uncorrected Energy

-8.0345

eV/atom

Volume/atom

14.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.417

Element Family

Metalloid-Nonmetal

Solute Fraction

0.583

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.4677

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.2027

J/mol·K

Ω Parameter

0.1128

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.300%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9897

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-81.022

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachrzs aaaeacag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644527

Reference Citation

The crystal structure and related material properties of LiY2Ti2S2O5 were obtained from the Materials Project database (MP-ID: mp-644527, 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_LiY2Ti2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.50295713
_cell_length_b   11.50295713
_cell_length_c   11.50295713
_cell_angle_alpha   160.68567777
_cell_angle_beta   160.17035018
_cell_angle_gamma   27.81932081
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Ti2S2O5
_chemical_formula_sum   'Li1 Y2 Ti2 S2 O5'
_cell_volume   170.69630430
_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  0.50000000  0.00000000  0.50000000  1.0
  Y  Y1  1  0.66510100  0.66510100  0.00000000  1.0
  Y  Y2  1  0.33489900  0.33489900  0.00000000  1.0
  Ti  Ti3  1  0.91485300  0.91485300  0.00000000  1.0
  Ti  Ti4  1  0.08514700  0.08514700  0.00000000  1.0
  S  S5  1  0.79528100  0.79528100  0.00000000  1.0
  S  S6  1  0.20471900  0.20471900  0.00000000  1.0
  O  O7  1  0.89749500  0.39749500  0.50000000  1.0
  O  O8  1  0.10250500  0.60250500  0.50000000  1.0
  O  O9  1  0.40666800  0.90666800  0.50000000  1.0
  O  O10  1  0.59333200  0.09333200  0.50000000  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0

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