Ti16CuS32

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-767157 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Ti16CuS32

MP-ID

mp-767157

Elements

Sites

Density

3.1966

g/cm³

Volume

963.89

Å³

Cell a

23.1575

Cell b

23.1575

Cell c

23.1575

α Angle

17.35

β Angle

17.35

γ Angle

17.35

Space Group

R3m

Point Group

Crystal System

Trigonal

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
3.87	22.8035	7.2	(1,1,1)
7.75	11.4018	1.5	(2,2,2)
14.70	6.0268	1.3	(1,0,0)
14.87	5.9578	1.5	(1,1,0)
15.54	5.7039	42.3	(2,1,1)
15.54	5.7009	14.1	(4,4,4)
16.02	5.5334	1.4	(2,2,1)
17.96	4.9391	1.1	(3,3,2)
30.00	2.9789	10.1	(2,2,0)
30.00	2.9785	20.1	(5,4,3)
30.01	2.9776	10.1	(7,7,6)
31.37	2.8520	4.9	(4,2,2)
31.38	2.8504	1.7	(8,8,8)
36.38	2.4695	100.0	(6,6,4)
39.77	2.2666	4.0	(3,1,0)
39.78	2.2661	1.3	(8,6,6)
39.79	2.2655	2.0	(10,9,9)
47.84	1.9013	4.7	(6,3,3)
47.85	1.9011	7.4	(8,7,5)
47.86	1.9007	3.7	(10,10,8)
52.39	1.7466	36.4	(2,0,-2)
52.41	1.7459	24.1	(12,10,10)
52.41	1.7459	12.0	(10,10,12)
54.98	1.6700	2.4	(3,2,-1)

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Energy Properties

Formation Energy/atom

-1.55342

eV/atom

Energy/atom

-6.91717

eV/atom

Energy above Hull

0.0299

eV/atom

Uncorrected Energy

-6.5887

eV/atom

Volume/atom

19.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.653

Element Family

Metalloid-Nonmetal

Solute Fraction

0.347

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7231

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.0122

J/mol·K

Ω Parameter

0.1024

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.460%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4875

smaller = more stable mixing

VEC

5.449

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.748

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6582

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.649

Family

S-rich Multi-Component

Matrix Element

S · 0.653

Related Tasks

Related computation task IDs (1)

aaaebbkf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-767157

Reference Citation

The crystal structure and related material properties of Ti16CuS32 were obtained from the Materials Project database (MP-ID: mp-767157, 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_Ti16CuS32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.15748871
_cell_length_b   23.15748871
_cell_length_c   23.15748808
_cell_angle_alpha   17.35161477
_cell_angle_beta   17.35161477
_cell_angle_gamma   17.35161529
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti16CuS32
_chemical_formula_sum   'Ti16 Cu1 S32'
_cell_volume   963.89091154
_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
  Ti  Ti0  1  0.87247100  0.87247100  0.38245900  1.0
  Ti  Ti1  1  0.12645100  0.62446600  0.62446600  1.0
  Ti  Ti2  1  0.38245900  0.87247100  0.87247100  1.0
  Ti  Ti3  1  0.99844500  0.99844500  0.99844500  1.0
  Ti  Ti4  1  0.75096500  0.75096500  0.75096500  1.0
  Ti  Ti5  1  0.87247100  0.38245900  0.87247100  1.0
  Ti  Ti6  1  0.62446600  0.62446600  0.12645100  1.0
  Ti  Ti7  1  0.62446600  0.12645100  0.62446600  1.0
  Ti  Ti8  1  0.50009800  0.50009800  0.50009800  1.0
  Ti  Ti9  1  0.37528500  0.87425300  0.37528500  1.0
  Ti  Ti10  1  0.37528500  0.37528500  0.87425300  1.0
  Ti  Ti11  1  0.12324000  0.62689200  0.12324000  1.0
  Ti  Ti12  1  0.87425300  0.37528500  0.37528500  1.0
  Ti  Ti13  1  0.62689200  0.12324000  0.12324000  1.0
  Ti  Ti14  1  0.24946600  0.24946600  0.24946600  1.0
  Ti  Ti15  1  0.12324000  0.12324000  0.62689200  1.0
  Cu  Cu16  1  0.34380400  0.34380400  0.34380400  1.0
  S  S17  1  0.18080800  0.70199100  0.18080800  1.0
  S  S18  1  0.70199100  0.18080800  0.18080800  1.0
  S  S19  1  0.68835700  0.68835700  0.68835700  1.0
  S  S20  1  0.05517700  0.56569200  0.56569200  1.0
  S  S21  1  0.56569200  0.56569200  0.05517700  1.0
  S  S22  1  0.56569200  0.05517700  0.56569200  1.0
  S  S23  1  0.18080800  0.18080800  0.70199100  1.0
  S  S24  1  0.93321200  0.93321200  0.44633900  1.0
  S  S25  1  0.44633900  0.93321200  0.93321200  1.0
  S  S26  1  0.19613400  0.68358900  0.68358900  1.0
  S  S27  1  0.81162900  0.81162900  0.81162900  1.0
  S  S28  1  0.06150800  0.06150800  0.06150800  1.0
  S  S29  1  0.43830800  0.43830800  0.43830800  1.0
  S  S30  1  0.31621500  0.31621500  0.80405600  1.0
  S  S31  1  0.31621500  0.80405700  0.31621500  1.0
  S  S32  1  0.06668800  0.55369300  0.06668800  1.0
  S  S33  1  0.93321200  0.44633900  0.93321200  1.0
  S  S34  1  0.68358900  0.19613400  0.68358900  1.0
  S  S35  1  0.68358900  0.68358900  0.19613400  1.0
  S  S36  1  0.56168900  0.56168900  0.56168900  1.0
  S  S37  1  0.18836400  0.18836400  0.18836400  1.0
  S  S38  1  0.80405700  0.31621500  0.31621500  1.0
  S  S39  1  0.55369300  0.06668800  0.06668800  1.0
  S  S40  1  0.93807100  0.93807100  0.93807100  1.0
  S  S41  1  0.81656700  0.81656700  0.30378800  1.0
  S  S42  1  0.06668800  0.06668800  0.55369300  1.0
  S  S43  1  0.43392100  0.94617000  0.43392100  1.0
  S  S44  1  0.43392100  0.43392100  0.94617000  1.0
  S  S45  1  0.94617000  0.43392100  0.43392100  1.0
  S  S46  1  0.31130300  0.31130300  0.31130300  1.0
  S  S47  1  0.30378800  0.81656700  0.81656700  1.0
  S  S48  1  0.81656700  0.30378800  0.81656700  1.0

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