Li11Y14Ti14(S2O5)7

High-Entropy Materials HEA

MP-ID: mp-774552 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li11Y14Ti14(S2O5)7

MP-ID

mp-774552

Elements

Sites

Density

4.0996

g/cm³

Volume

1,215.18

Å³

Cell a

8.9094

Cell b

11.3189

Cell c

12.5624

α Angle

83.65

β Angle

82.03

γ Angle

76.35

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
8.06	10.9633	38.4	(0,1,0)
16.17	5.4816	100.0	(0,2,0)
22.76	3.9077	1.1	(1,1,3)
22.76	3.9075	1.1	(1,0,3)
24.36	3.6544	4.6	(0,3,0)
25.45	3.5004	22.9	(2,2,-1)
25.45	3.5003	22.8	(2,-1,-1)
25.53	3.4895	23.7	(1,2,3)
25.53	3.4892	23.7	(1,-1,3)
30.30	2.9502	5.2	(2,3,-1)
30.30	2.9501	5.2	(2,-2,-1)
30.36	2.9437	4.9	(1,3,3)
30.37	2.9435	4.9	(1,-2,3)
31.80	2.8140	56.8	(3,1,2)
31.81	2.8135	56.8	(1,0,-4)
32.67	2.7408	5.3	(0,4,0)
32.86	2.7257	8.4	(3,2,2)
32.86	2.7256	8.4	(3,0,2)
32.86	2.7252	8.4	(1,-1,-4)
32.87	2.7252	8.4	(1,1,-4)
35.87	2.5035	3.1	(3,3,2)
35.87	2.5033	3.0	(3,-1,2)
35.88	2.5031	3.0	(1,-2,-4)
35.88	2.5030	3.1	(1,2,-4)

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Energy Properties

Formation Energy/atom

-2.96751

eV/atom

Energy/atom

-8.12393

eV/atom

Energy above Hull

0.0922

eV/atom

Uncorrected Energy

-7.7707

eV/atom

Volume/atom

13.81

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.7252

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.398

Element Family

Metalloid-Nonmetal

Solute Fraction

0.602

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.5040

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.5042

J/mol·K

Ω Parameter

0.1181

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.328%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0114

smaller = more stable mixing

VEC

3.784

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-77.882

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9345

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebfnu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774552

Reference Citation

The crystal structure and related material properties of Li11Y14Ti14(S2O5)7 were obtained from the Materials Project database (MP-ID: mp-774552, 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_Li11Y14Ti14(S2O5)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90934500
_cell_length_b   11.31889789
_cell_length_c   12.56242914
_cell_angle_alpha   83.65250196
_cell_angle_beta   82.02587505
_cell_angle_gamma   76.35202735
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li11Y14Ti14(S2O5)7
_chemical_formula_sum   'Li11 Y14 Ti14 S14 O35'
_cell_volume   1215.17774376
_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  0.64911900  0.00001300  0.29016500  1.0
  Li  Li1  1  0.22375000  0.00006900  0.92945200  1.0
  Li  Li2  1  0.63554800  0.99997600  0.79019800  1.0
  Li  Li3  1  0.50000000  0.00000000  0.50000000  1.0
  Li  Li4  1  0.36445200  0.00002400  0.20980200  1.0
  Li  Li5  1  0.35088100  0.99998700  0.70983500  1.0
  Li  Li6  1  0.20886400  0.00001700  0.42953000  1.0
  Li  Li7  1  0.06896800  0.99996300  0.15020000  1.0
  Li  Li8  1  0.77625000  0.99993100  0.07054800  1.0
  Li  Li9  1  0.93103200  0.00003700  0.84980000  1.0
  Li  Li10  1  0.79113600  0.99998300  0.57047000  1.0
  Y  Y11  1  0.66534900  0.67366200  0.16537300  1.0
  Y  Y12  1  0.62406600  0.32618800  0.40498300  1.0
  Y  Y13  1  0.47854800  0.32643700  0.11891900  1.0
  Y  Y14  1  0.37593400  0.67381200  0.59501700  1.0
  Y  Y15  1  0.52145200  0.67356300  0.88108100  1.0
  Y  Y16  1  0.09283600  0.67460100  0.02327700  1.0
  Y  Y17  1  0.23442600  0.67395900  0.30942800  1.0
  Y  Y18  1  0.04805500  0.32613100  0.26271900  1.0
  Y  Y19  1  0.33465100  0.32633800  0.83462700  1.0
  Y  Y20  1  0.18924400  0.32682600  0.54834200  1.0
  Y  Y21  1  0.90716400  0.32539900  0.97672300  1.0
  Y  Y22  1  0.95194500  0.67386900  0.73728100  1.0
  Y  Y23  1  0.81075600  0.67317400  0.45165800  1.0
  Y  Y24  1  0.76557400  0.32604100  0.69057200  1.0
  Ti  Ti25  1  0.62385900  0.81761400  0.65561600  1.0
  Ti  Ti26  1  0.48047100  0.81759900  0.37043500  1.0
  Ti  Ti27  1  0.33927500  0.82099900  0.08327500  1.0
  Ti  Ti28  1  0.66072500  0.17900100  0.91672500  1.0
  Ti  Ti29  1  0.51952900  0.18240100  0.62956500  1.0
  Ti  Ti30  1  0.23690400  0.17911600  0.05774000  1.0
  Ti  Ti31  1  0.37614100  0.18238600  0.34438400  1.0
  Ti  Ti32  1  0.19291900  0.82118500  0.79667000  1.0
  Ti  Ti33  1  0.04995200  0.82532200  0.51244900  1.0
  Ti  Ti34  1  0.90928700  0.82108500  0.22892200  1.0
  Ti  Ti35  1  0.76309600  0.82088400  0.94226000  1.0
  Ti  Ti36  1  0.80708100  0.17881500  0.20333000  1.0
  Ti  Ti37  1  0.09071300  0.17891500  0.77107800  1.0
  Ti  Ti38  1  0.95004800  0.17467800  0.48755100  1.0
  S  S39  1  0.68807500  0.59005100  0.67236100  1.0
  S  S40  1  0.54539300  0.58991200  0.38612400  1.0
  S  S41  1  0.40009600  0.58929400  0.10148200  1.0
  S  S42  1  0.59990400  0.41070600  0.89851800  1.0
  S  S43  1  0.31192500  0.40994900  0.32763900  1.0
  S  S44  1  0.45460700  0.41008800  0.61387600  1.0
  S  S45  1  0.16582500  0.41050000  0.04292000  1.0
  S  S46  1  0.97376600  0.58934500  0.24181300  1.0
  S  S47  1  0.26139900  0.58921400  0.81684000  1.0
  S  S48  1  0.11821800  0.58800300  0.52935400  1.0
  S  S49  1  0.83417500  0.58950000  0.95708000  1.0
  S  S50  1  0.73860100  0.41078600  0.18316000  1.0
  S  S51  1  0.02623400  0.41065500  0.75818700  1.0
  S  S52  1  0.88178200  0.41199700  0.47064600  1.0
  O  O53  1  0.69765800  0.81118900  0.30028100  1.0
  O  O54  1  0.55732600  0.79926400  0.01438300  1.0
  O  O55  1  0.26884800  0.81059400  0.94100300  1.0
  O  O56  1  0.69534600  0.81132200  0.79950500  1.0
  O  O57  1  0.55377900  0.81159200  0.51349300  1.0
  O  O58  1  0.58974700  0.18868000  0.27334700  1.0
  O  O59  1  0.41253500  0.81120100  0.22743000  1.0
  O  O60  1  0.44267400  0.20073600  0.98561700  1.0
  O  O61  1  0.58746500  0.18879900  0.77257000  1.0
  O  O62  1  0.57077400  0.99997400  0.64312500  1.0
  O  O63  1  0.42922600  0.00002600  0.35687500  1.0
  O  O64  1  0.41025300  0.81132000  0.72665300  1.0
  O  O65  1  0.26798600  0.81259400  0.44198800  1.0
  O  O66  1  0.44622100  0.18840800  0.48650700  1.0
  O  O67  1  0.30465400  0.18867800  0.20049500  1.0
  O  O68  1  0.12660400  0.80991700  0.15695900  1.0
  O  O69  1  0.27735700  0.00001400  0.07460600  1.0
  O  O70  1  0.16075600  0.18752300  0.41516000  1.0
  O  O71  1  0.98735200  0.79745200  0.37274300  1.0
  O  O72  1  0.30234200  0.18881100  0.69971900  1.0
  O  O73  1  0.12846300  0.79745200  0.65624300  1.0
  O  O74  1  0.01790700  0.19005700  0.12979900  1.0
  O  O75  1  0.83936200  0.81067200  0.08602700  1.0
  O  O76  1  0.72264300  0.99998600  0.92539400  1.0
  O  O77  1  0.87153700  0.20254800  0.34375700  1.0
  O  O78  1  0.85441700  0.99995600  0.20942700  1.0
  O  O79  1  0.16063800  0.18932800  0.91397300  1.0
  O  O80  1  0.00000000  0.00000000  0.50000000  1.0
  O  O81  1  0.98209300  0.80994300  0.87020100  1.0
  O  O82  1  0.14558300  0.00004400  0.79057300  1.0
  O  O83  1  0.01264800  0.20254800  0.62725700  1.0
  O  O84  1  0.83924400  0.81247700  0.58484000  1.0
  O  O85  1  0.73115200  0.18940600  0.05899700  1.0
  O  O86  1  0.73201400  0.18740600  0.55801200  1.0
  O  O87  1  0.87339600  0.19008300  0.84304100  1.0

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