Li8Ti16CuS32

高熵材料 HEA

MP-ID: mp-774459 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li8Ti16CuS32

MP-ID

mp-774459

Elements

Sites

Density

3.1979

g/cm³

Volume

992.32

Å³

Cell a

7.0396

Cell b

7.0443

Cell c

23.4428

α Angle

90.20

β Angle

98.43

γ Angle

119.96

Space Group

Point Group

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
3.83	23.0966	15.8	(0,0,1)
7.66	11.5483	3.3	(0,0,2)
11.49	7.6989	1.7	(0,0,3)
14.57	6.0788	1.1	(0,1,0)
14.58	6.0757	1.0	(1,-1,0)
14.73	6.0124	1.3	(0,1,-1)
14.74	6.0091	1.2	(1,0,0)
14.76	6.0008	1.3	(1,-1,-1)
15.35	5.7742	39.3	(0,0,4)
15.39	5.7584	38.4	(1,-1,1)
15.40	5.7534	34.6	(0,1,1)
15.41	5.7488	32.7	(1,0,-2)
15.86	5.5890	1.2	(0,1,-2)
15.86	5.5871	1.5	(1,0,1)
15.90	5.5727	1.5	(1,-1,-2)
17.05	5.2005	1.2	(1,-1,2)
17.76	4.9929	1.0	(0,1,-3)
17.77	4.9921	1.0	(1,0,2)
17.82	4.9764	1.2	(1,-1,-3)
29.63	3.0154	7.8	(1,0,6)
29.63	3.0151	8.3	(0,1,-7)
29.67	3.0112	7.8	(1,-2,4)
29.68	3.0102	8.3	(2,-1,3)
29.70	3.0081	9.0	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.61707

eV/atom

Energy/atom

-6.49594

eV/atom

Energy above Hull

0.0320

eV/atom

Uncorrected Energy

-6.2136

eV/atom

Volume/atom

17.41

Å³

c/a Ratio

3.3302

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.1385

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.561

Element Family

Metalloid-Nonmetal

Solute Fraction

0.439

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0273

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5406

J/mol·K

Ω Parameter

0.0895

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.313%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6259

smaller = more stable mixing

VEC

4.825

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-81.172

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7410

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebhol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774459

Reference Citation

The crystal structure and related material properties of Li8Ti16CuS32 were obtained from the Materials Project database (MP-ID: mp-774459, 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_Li8Ti16CuS32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03955200
_cell_length_b   7.04430505
_cell_length_c   23.44277564
_cell_angle_alpha   90.19516402
_cell_angle_beta   98.43071869
_cell_angle_gamma   119.95667025
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8Ti16CuS32
_chemical_formula_sum   'Li8 Ti16 Cu1 S32'
_cell_volume   992.31906538
_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  0.24385700  0.11921600  0.86317200  1.0
  Li  Li1  1  0.49933700  0.49995000  0.50041700  1.0
  Li  Li2  1  0.99858200  0.25116000  0.74973500  1.0
  Li  Li3  1  0.25204900  0.62806800  0.37611300  1.0
  Li  Li4  1  0.75004900  0.37506600  0.62481100  1.0
  Li  Li5  1  0.99880100  0.75138200  0.25020300  1.0
  Li  Li6  1  0.74630600  0.87317100  0.12345800  1.0
  Li  Li7  1  0.99954700  0.24794700  0.25026100  1.0
  Ti  Ti8  1  0.25650700  0.63035100  0.87445700  1.0
  Ti  Ti9  1  0.24965500  0.87484000  0.62489900  1.0
  Ti  Ti10  1  0.74830900  0.62662400  0.87468400  1.0
  Ti  Ti11  1  0.00205100  0.49984600  0.00396400  1.0
  Ti  Ti12  1  0.49931200  0.74817900  0.74742800  1.0
  Ti  Ti13  1  0.74436200  0.11803200  0.87458500  1.0
  Ti  Ti14  1  0.75025800  0.87513100  0.62494200  1.0
  Ti  Ti15  1  0.24963400  0.37467100  0.62485900  1.0
  Ti  Ti16  1  0.00123300  0.00213200  0.50109100  1.0
  Ti  Ti17  1  0.75174800  0.62743500  0.37633100  1.0
  Ti  Ti18  1  0.25211200  0.12357300  0.37614000  1.0
  Ti  Ti19  1  0.24847000  0.86684000  0.12469000  1.0
  Ti  Ti20  1  0.74774700  0.12391900  0.37616300  1.0
  Ti  Ti21  1  0.24829600  0.38134900  0.12473700  1.0
  Ti  Ti22  1  0.49882800  0.25037000  0.24888200  1.0
  Ti  Ti23  1  0.75505600  0.37743100  0.12506600  1.0
  Cu  Cu24  1  0.31421200  0.15826800  0.97329500  1.0
  S  S25  1  0.11802900  0.80064300  0.93691600  1.0
  S  S26  1  0.11813500  0.31818600  0.93652100  1.0
  S  S27  1  0.62276100  0.81090800  0.93398000  1.0
  S  S28  1  0.38194800  0.93050700  0.81213800  1.0
  S  S29  1  0.86371000  0.93065900  0.81208400  1.0
  S  S30  1  0.38163700  0.44845300  0.81212500  1.0
  S  S31  1  0.63598500  0.31875800  0.93698700  1.0
  S  S32  1  0.13226500  0.56793700  0.68666500  1.0
  S  S33  1  0.61935800  0.56693400  0.68629200  1.0
  S  S34  1  0.11826400  0.81729000  0.43706400  1.0
  S  S35  1  0.37691100  0.68907600  0.56573600  1.0
  S  S36  1  0.87842000  0.43857600  0.81674800  1.0
  S  S37  1  0.12300800  0.06110800  0.68427900  1.0
  S  S38  1  0.36694100  0.18171800  0.56307000  1.0
  S  S39  1  0.88151900  0.69671500  0.56305800  1.0
  S  S40  1  0.38170100  0.94717800  0.31313400  1.0
  S  S41  1  0.61861600  0.05420500  0.68662000  1.0
  S  S42  1  0.11854500  0.30306300  0.43703900  1.0
  S  S43  1  0.63338000  0.81804300  0.43745500  1.0
  S  S44  1  0.87637800  0.93851300  0.31574700  1.0
  S  S45  1  0.62389600  0.31232500  0.43489900  1.0
  S  S46  1  0.88089600  0.18252200  0.56339300  1.0
  S  S47  1  0.38101300  0.43301600  0.31361900  1.0
  S  S48  1  0.12549500  0.56312700  0.18625200  1.0
  S  S49  1  0.36704600  0.68307900  0.06288300  1.0
  S  S50  1  0.86738700  0.43303800  0.31336100  1.0
  S  S51  1  0.61966700  0.55419400  0.18696800  1.0
  S  S52  1  0.13179600  0.06615700  0.18664900  1.0
  S  S53  1  0.61996300  0.06609100  0.18681300  1.0
  S  S54  1  0.37874100  0.18870300  0.06867400  1.0
  S  S55  1  0.88137900  0.68337600  0.06370000  1.0
  S  S56  1  0.88139100  0.19720000  0.06349000  1.0

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