Li2Y14Ti14(S2O5)7

High-Entropy Materials HEA

MP-ID: mp-774838 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Y14Ti14(S2O5)7

MP-ID

mp-774838

Elements

Sites

Density

4.1451

g/cm³

Volume

1,176.80

Å³

Cell a

8.5963

Cell b

12.1571

Cell c

12.8968

α Angle

67.85

β Angle

70.54

γ Angle

81.87

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
7.77	11.3750	64.3	(0,0,1)
15.58	5.6875	100.0	(0,0,2)
23.46	3.7917	5.5	(0,0,3)
23.47	3.7907	1.6	(1,3,1)
23.47	3.7907	1.6	(1,3,2)
23.47	3.7906	1.6	(2,-1,0)
23.47	3.7906	1.6	(2,-1,1)
25.98	3.4291	31.3	(1,3,0)
25.99	3.4290	31.4	(2,-1,-1)
25.99	3.4289	31.3	(1,3,3)
25.99	3.4288	31.4	(2,-1,2)
30.44	2.9367	6.3	(1,3,-1)
30.44	2.9366	6.3	(2,-1,-2)
30.44	2.9365	6.3	(1,3,4)
30.44	2.9364	6.3	(2,-1,3)
31.46	2.8437	18.2	(0,0,4)
32.95	2.7184	61.4	(3,2,2)
32.95	2.7184	61.5	(1,-4,-1)
33.90	2.6440	7.0	(3,2,1)
33.91	2.6439	6.9	(1,-4,0)
33.91	2.6439	7.0	(1,-4,-2)
33.91	2.6439	7.0	(3,2,3)
36.19	2.4820	28.0	(1,3,-2)
36.19	2.4820	28.0	(2,-1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-3.23332

eV/atom

Energy/atom

-8.75970

eV/atom

Energy above Hull

0.0101

eV/atom

Uncorrected Energy

-8.3662

eV/atom

Volume/atom

14.90

Å³

c/a Ratio

1.5003

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7446

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.443

Element Family

Metalloid-Nonmetal

Solute Fraction

0.557

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3737

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.4210

J/mol·K

Ω Parameter

0.1027

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.588%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9512

smaller = more stable mixing

VEC

4.101

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-85.307

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8535

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebdel

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774838

Reference Citation

The crystal structure and related material properties of Li2Y14Ti14(S2O5)7 were obtained from the Materials Project database (MP-ID: mp-774838, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2Y14Ti14(S2O5)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59631300
_cell_length_b   12.15707490
_cell_length_c   12.89677681
_cell_angle_alpha   67.85049520
_cell_angle_beta   70.53680677
_cell_angle_gamma   81.86812672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Y14Ti14(S2O5)7
_chemical_formula_sum   'Li2 Y14 Ti14 S14 O35'
_cell_volume   1176.80008932
_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  0.00000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y2  1  0.78507200  0.23895000  0.33204200  1.0
  Y  Y3  1  0.93034200  0.52382400  0.33211700  1.0
  Y  Y4  1  0.92650000  0.18977300  0.66933200  1.0
  Y  Y5  1  0.06965800  0.47617600  0.66788300  1.0
  Y  Y6  1  0.21716400  0.09416200  0.33317200  1.0
  Y  Y7  1  0.35691700  0.38075700  0.33362800  1.0
  Y  Y8  1  0.07350000  0.81022700  0.33066800  1.0
  Y  Y9  1  0.50273300  0.33195100  0.66698200  1.0
  Y  Y10  1  0.35725700  0.04670600  0.66848700  1.0
  Y  Y11  1  0.21492800  0.76105000  0.66795800  1.0
  Y  Y12  1  0.64274300  0.95329400  0.33151300  1.0
  Y  Y13  1  0.49726700  0.66804900  0.33301800  1.0
  Y  Y14  1  0.64308300  0.61924300  0.66637200  1.0
  Y  Y15  1  0.78283600  0.90583800  0.66682800  1.0
  Ti  Ti16  1  0.15196200  0.36940300  0.16398700  1.0
  Ti  Ti17  1  0.85488300  0.79426800  0.16401800  1.0
  Ti  Ti18  1  0.00434700  0.08853700  0.16414800  1.0
  Ti  Ti19  1  0.99565300  0.91146300  0.83585200  1.0
  Ti  Ti20  1  0.29247700  0.48649500  0.83627000  1.0
  Ti  Ti21  1  0.14511700  0.20573200  0.83598200  1.0
  Ti  Ti22  1  0.84803800  0.63059700  0.83601300  1.0
  Ti  Ti23  1  0.70752300  0.51350500  0.16373000  1.0
  Ti  Ti24  1  0.57578700  0.22724500  0.16014900  1.0
  Ti  Ti25  1  0.43150800  0.94296800  0.15992200  1.0
  Ti  Ti26  1  0.28705000  0.65837100  0.15991600  1.0
  Ti  Ti27  1  0.56849200  0.05703200  0.84007800  1.0
  Ti  Ti28  1  0.42421300  0.77275500  0.83985100  1.0
  Ti  Ti29  1  0.71295000  0.34162900  0.84008400  1.0
  S  S30  1  0.81924200  0.43273000  0.58812600  1.0
  S  S31  1  0.03826600  0.28294300  0.40777500  1.0
  S  S32  1  0.89684900  0.99599000  0.40752500  1.0
  S  S33  1  0.18075800  0.56727000  0.41187400  1.0
  S  S34  1  0.10315100  0.00401000  0.59247500  1.0
  S  S35  1  0.24540600  0.28739000  0.59242500  1.0
  S  S36  1  0.96173400  0.71705700  0.59222500  1.0
  S  S37  1  0.61186800  0.42586000  0.40789300  1.0
  S  S38  1  0.32295100  0.85282200  0.41206200  1.0
  S  S39  1  0.46623300  0.13884800  0.41159000  1.0
  S  S40  1  0.67704900  0.14717800  0.58793800  1.0
  S  S41  1  0.38813200  0.57414000  0.59210700  1.0
  S  S42  1  0.53376700  0.86115200  0.58841000  1.0
  S  S43  1  0.75459400  0.71261000  0.40757500  1.0
  O  O44  1  0.79934600  0.50031700  0.79881700  1.0
  O  O45  1  0.91929800  0.43282900  0.18794900  1.0
  O  O46  1  0.79061600  0.56916900  0.99996400  1.0
  O  O47  1  0.93020500  0.86017100  0.99998100  1.0
  O  O48  1  0.20938400  0.43083100  0.00003600  1.0
  O  O49  1  0.05870600  0.21505300  0.20052200  1.0
  O  O50  1  0.20065400  0.49968300  0.20118300  1.0
  O  O51  1  0.91977300  0.93299500  0.18734600  1.0
  O  O52  1  0.79945500  0.99999600  0.79895900  1.0
  O  O53  1  0.94410800  0.28686100  0.79899300  1.0
  O  O54  1  0.06979500  0.13982900  0.00001900  1.0
  O  O55  1  0.08070200  0.56717100  0.81205100  1.0
  O  O56  1  0.23062700  0.35834900  0.79943300  1.0
  O  O57  1  0.94129400  0.78494700  0.79947800  1.0
  O  O58  1  0.20054500  0.00000400  0.20104100  1.0
  O  O59  1  0.08022700  0.06700500  0.81265400  1.0
  O  O60  1  0.34501800  0.28470700  0.20050200  1.0
  O  O61  1  0.05589200  0.71313900  0.20100700  1.0
  O  O62  1  0.51702300  0.42796200  0.79934000  1.0
  O  O63  1  0.48637600  0.07076800  0.20063500  1.0
  O  O64  1  0.62681200  0.35670100  0.20115400  1.0
  O  O65  1  0.34154500  0.78590800  0.20061300  1.0
  O  O66  1  0.35547000  0.71475200  0.99994700  1.0
  O  O67  1  0.50000000  0.00000000  0.00000000  1.0
  O  O68  1  0.37297300  0.14376400  0.79879300  1.0
  O  O69  1  0.22813100  0.85677900  0.79892800  1.0
  O  O70  1  0.64453000  0.28524800  0.00005300  1.0
  O  O71  1  0.37318800  0.64329900  0.79884600  1.0
  O  O72  1  0.65845500  0.21409200  0.79938700  1.0
  O  O73  1  0.48297700  0.57203800  0.20066000  1.0
  O  O74  1  0.77186900  0.14322100  0.20107200  1.0
  O  O75  1  0.62702700  0.85623600  0.20120700  1.0
  O  O76  1  0.51362400  0.92923200  0.79936500  1.0
  O  O77  1  0.65498200  0.71529300  0.79949800  1.0
  O  O78  1  0.76937300  0.64165100  0.20056700  1.0

Get direct link