Li3Y14Ti14(S2O5)7

High-Entropy Materials HEA

MP-ID: mp-774474 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Y14Ti14(S2O5)7

MP-ID

mp-774474

Elements

Sites

Density

4.1423

g/cm³

Volume

1,180.38

Å³

Cell a

8.6383

Cell b

11.6573

Cell c

12.1727

α Angle

84.04

β Angle

82.07

γ Angle

77.18

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.80	11.3339	62.2	(0,1,0)
15.64	5.6670	100.0	(0,2,0)
23.34	3.8119	1.5	(2,0,-1)
23.34	3.8118	1.5	(2,1,-1)
23.45	3.7933	1.7	(1,0,3)
23.45	3.7933	1.7	(1,1,3)
23.55	3.7780	5.5	(0,3,0)
25.88	3.4424	30.3	(2,-1,-1)
25.88	3.4422	30.3	(2,2,-1)
25.99	3.4287	31.2	(1,-1,3)
25.99	3.4286	31.2	(1,2,3)
30.38	2.9422	6.5	(2,-2,-1)
30.38	2.9419	6.5	(2,3,-1)
30.47	2.9336	6.2	(1,-2,3)
30.47	2.9335	6.2	(1,3,3)
31.58	2.8335	17.0	(0,4,0)
32.84	2.7276	61.3	(3,1,2)
32.84	2.7273	61.3	(1,0,-4)
33.80	2.6519	7.2	(3,0,2)
33.80	2.6518	7.1	(3,2,2)
33.80	2.6516	7.2	(1,-1,-4)
33.80	2.6516	7.2	(1,1,-4)
36.18	2.4828	27.6	(2,-3,-1)
36.18	2.4826	27.6	(2,4,-1)

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Energy Properties

Formation Energy/atom

-3.20436

eV/atom

Energy/atom

-8.68552

eV/atom

Energy above Hull

0.0174

eV/atom

Uncorrected Energy

-8.2969

eV/atom

Volume/atom

14.75

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.8444

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.438

Element Family

Metalloid-Nonmetal

Solute Fraction

0.563

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3999

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.6384

J/mol·K

Ω Parameter

0.1053

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.324%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9601

smaller = more stable mixing

VEC

4.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-84.416

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8698

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebcbj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774474

Reference Citation

The crystal structure and related material properties of Li3Y14Ti14(S2O5)7 were obtained from the Materials Project database (MP-ID: mp-774474, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li3Y14Ti14(S2O5)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63834200
_cell_length_b   11.65726917
_cell_length_c   12.17272603
_cell_angle_alpha   84.04174185
_cell_angle_beta   82.06657216
_cell_angle_gamma   77.17766790
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Y14Ti14(S2O5)7
_chemical_formula_sum   'Li3 Y14 Ti14 S14 O35'
_cell_volume   1180.37736327
_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
  Li  Li1  1  0.92791600  0.00002800  0.85286400  1.0
  Li  Li2  1  0.07208400  0.99997200  0.14713600  1.0
  Y  Y3  1  0.52506900  0.66525000  0.88075700  1.0
  Y  Y4  1  0.33294800  0.33482600  0.83307100  1.0
  Y  Y5  1  0.47493100  0.33475000  0.11924300  1.0
  Y  Y6  1  0.95378100  0.66846800  0.73733200  1.0
  Y  Y7  1  0.09351700  0.67110700  0.02356900  1.0
  Y  Y8  1  0.23530400  0.66853800  0.31034500  1.0
  Y  Y9  1  0.37993100  0.66898300  0.59378200  1.0
  Y  Y10  1  0.76469600  0.33146200  0.68965500  1.0
  Y  Y11  1  0.90648300  0.32889300  0.97643100  1.0
  Y  Y12  1  0.04621900  0.33153200  0.26266800  1.0
  Y  Y13  1  0.19044200  0.33187900  0.54665600  1.0
  Y  Y14  1  0.66705200  0.66517400  0.16692900  1.0
  Y  Y15  1  0.80955800  0.66812100  0.45334400  1.0
  Y  Y16  1  0.62006900  0.33101700  0.40621800  1.0
  Ti  Ti17  1  0.19713300  0.83596700  0.79479000  1.0
  Ti  Ti18  1  0.33655900  0.83620400  0.08013300  1.0
  Ti  Ti19  1  0.47143100  0.83568900  0.36487800  1.0
  Ti  Ti20  1  0.10314400  0.16457200  0.77114400  1.0
  Ti  Ti21  1  0.24286500  0.16428800  0.05668800  1.0
  Ti  Ti22  1  0.37748700  0.16425800  0.34157300  1.0
  Ti  Ti23  1  0.52856900  0.16431100  0.63512200  1.0
  Ti  Ti24  1  0.62251300  0.83574200  0.65842700  1.0
  Ti  Ti25  1  0.75713500  0.83571200  0.94331200  1.0
  Ti  Ti26  1  0.89685600  0.83542800  0.22885600  1.0
  Ti  Ti27  1  0.04577300  0.83929900  0.51154800  1.0
  Ti  Ti28  1  0.66344100  0.16379600  0.91986700  1.0
  Ti  Ti29  1  0.80286700  0.16403300  0.20521000  1.0
  Ti  Ti30  1  0.95422700  0.16070100  0.48845200  1.0
  S  S31  1  0.25747900  0.59096400  0.81552000  1.0
  S  S32  1  0.54504300  0.59162900  0.38767900  1.0
  S  S33  1  0.39892400  0.59036700  0.10190800  1.0
  S  S34  1  0.02330000  0.40848400  0.75731100  1.0
  S  S35  1  0.16503400  0.40927600  0.04339400  1.0
  S  S36  1  0.31265100  0.40827300  0.32953100  1.0
  S  S37  1  0.45495700  0.40837100  0.61232100  1.0
  S  S38  1  0.83496600  0.59072400  0.95660600  1.0
  S  S39  1  0.68734900  0.59172700  0.67046900  1.0
  S  S40  1  0.97670000  0.59151600  0.24268900  1.0
  S  S41  1  0.11826100  0.58752300  0.52989400  1.0
  S  S42  1  0.60107600  0.40963300  0.89809200  1.0
  S  S43  1  0.74252100  0.40903600  0.18448000  1.0
  S  S44  1  0.88173900  0.41247700  0.47010600  1.0
  O  O45  1  0.41811500  0.79813600  0.72839200  1.0
  O  O46  1  0.55830800  0.79574200  0.01464500  1.0
  O  O47  1  0.44169200  0.20425800  0.98535500  1.0
  O  O48  1  0.30281700  0.20200200  0.69953500  1.0
  O  O49  1  0.13134100  0.79849800  0.65650000  1.0
  O  O50  1  0.41356300  0.79843200  0.22683900  1.0
  O  O51  1  0.55299800  0.81362600  0.51332200  1.0
  O  O52  1  0.27435800  0.79711100  0.94204700  1.0
  O  O53  1  0.13975500  0.00006700  0.78684900  1.0
  O  O54  1  0.15850400  0.20259600  0.91301500  1.0
  O  O55  1  0.12346000  0.81391600  0.15567800  1.0
  O  O56  1  0.29841000  0.20145400  0.19820000  1.0
  O  O57  1  0.27956700  0.00005000  0.07218900  1.0
  O  O58  1  0.98315700  0.81385900  0.87096600  1.0
  O  O59  1  0.42805400  0.99999100  0.35998900  1.0
  O  O60  1  0.44700200  0.18637400  0.48667800  1.0
  O  O61  1  0.27019300  0.79854900  0.44171000  1.0
  O  O62  1  0.70159000  0.79854600  0.80180000  1.0
  O  O63  1  0.87654000  0.18608400  0.84432200  1.0
  O  O64  1  0.84149600  0.79740400  0.08698500  1.0
  O  O65  1  0.98390400  0.79843600  0.37254900  1.0
  O  O66  1  0.01684300  0.18614100  0.12903400  1.0
  O  O67  1  0.15516400  0.20165500  0.41284300  1.0
  O  O68  1  0.58643700  0.20156800  0.77316100  1.0
  O  O69  1  0.86865900  0.20150200  0.34350000  1.0
  O  O70  1  0.72043300  0.99995000  0.92781100  1.0
  O  O71  1  0.72564200  0.20288900  0.05795300  1.0
  O  O72  1  0.69718300  0.79799800  0.30046500  1.0
  O  O73  1  0.86024500  0.99993300  0.21315100  1.0
  O  O74  1  0.00000000  0.00000000  0.50000000  1.0
  O  O75  1  0.01609600  0.20156400  0.62745100  1.0
  O  O76  1  0.57194600  0.00000900  0.64001100  1.0
  O  O77  1  0.84483600  0.79834500  0.58715700  1.0
  O  O78  1  0.58188500  0.20186400  0.27160800  1.0
  O  O79  1  0.72980700  0.20145100  0.55829000  1.0

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