Basic Information
Formula
TiSCl
MP-ID
mp-1013900
Elements
3
Sites
6
Density
3.0976
g/cm³
Volume
123.71
ų
Cell a
4.8211
Å
Cell b
7.4510
Å
Cell c
3.4440
Å
α Angle
89.49
°
β Angle
90.00
°
γ Angle
90.01
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
0.7144
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
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
0
Phase Tendency
AM
Related Tasks
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
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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
