TiSCl

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1013900 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

TiSCl

MP-ID

mp-1013900

Elements

Sites

Density

3.0976

g/cm³

Volume

123.71

Å³

Cell a

4.8211

Cell b

7.4510

Cell c

3.4440

α Angle

89.49

β Angle

90.00

γ Angle

90.01

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

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
11.88	7.4507	100.0	(0,1,0)
21.96	4.0479	17.1	(1,-1,0)
21.96	4.0474	17.1	(1,1,0)
28.46	3.1367	2.9	(0,1,1)
28.65	3.1155	3.7	(0,1,-1)
30.32	2.9481	2.2	(1,-2,0)
30.32	2.9476	2.2	(1,2,0)
31.94	2.8023	2.3	(1,0,1)
31.94	2.8023	2.3	(1,0,-1)
34.10	2.6293	4.0	(1,-1,-1)
34.10	2.6291	4.0	(1,1,1)
34.27	2.6168	4.7	(1,-1,1)
34.27	2.6166	4.7	(1,1,-1)
35.34	2.5401	43.7	(0,2,1)
35.66	2.5177	43.6	(0,2,-1)
37.30	2.4106	40.8	(2,0,0)
39.28	2.2936	4.5	(2,-1,0)
39.28	2.2934	4.5	(2,1,0)
40.12	2.2474	1.9	(1,-2,-1)
40.13	2.2472	1.8	(1,2,1)
40.42	2.2318	1.6	(1,-2,1)
40.42	2.2316	1.6	(1,2,-1)
40.87	2.2080	1.4	(1,-3,0)
40.88	2.2077	1.4	(1,3,0)

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Energy Properties

Formation Energy/atom

-1.86613

eV/atom

Energy/atom

-6.49327

eV/atom

Energy above Hull

0.0096

eV/atom

Uncorrected Energy

-10.7187

eV/atom

Volume/atom

20.62

Å³

c/a Ratio

0.7144

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2792

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6702

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.270

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.508

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.333

Related Tasks

Related computation task IDs (5)

aaadoozy aaadvzxd aaaemsvy aaaeqjln aaafbllr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013900

Reference Citation

The crystal structure and related material properties of TiSCl were obtained from the Materials Project database (MP-ID: mp-1013900, 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_TiSCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82110083
_cell_length_b   7.45099356
_cell_length_c   3.44395353
_cell_angle_alpha   89.49001108
_cell_angle_beta   89.99962934
_cell_angle_gamma   90.00884415
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSCl
_chemical_formula_sum   'Ti2 S2 Cl2'
_cell_volume   123.70876642
_cell_formula_units_Z   2
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  0.49993839  0.89415761  0.00129045  1.0
  Ti  Ti1  1  0.00006144  0.10586100  0.49871104  1.0
  S  S2  1  0.50004940  0.12542761  0.49673630  1.0
  S  S3  1  0.99995028  0.87457364  0.00326615  1.0
  Cl  Cl4  1  0.49992386  0.66029744  0.50614472  1.0
  Cl  Cl5  1  0.00007763  0.33968170  0.99385334  1.0

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