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Ti2S

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-616559 · Space group: Pnnm (#58)

Basic Information

Formula
Ti2S
MP-ID
mp-616559
Elements
2
Sites
36
Density
4.8284
g/cm³
Volume
527.41
ų
Cell a
3.3183
Å
Cell b
11.3512
Å
Cell c
14.0021
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.87 5.9588 2.7 (0,1,2)
20.14 4.4089 1.8 (0,2,2)
24.37 3.6527 1.4 (0,3,1)
27.63 3.2289 1.6 (1,0,1)
28.75 3.1057 6.6 (1,1,1)
31.53 2.8378 9.6 (0,4,0)
33.12 2.7045 6.8 (1,0,3)
33.81 2.6513 11.4 (1,2,2)
34.08 2.6308 1.2 (1,1,3)
34.09 2.6300 1.8 (0,4,2)
35.75 2.5114 2.5 (0,2,5)
36.00 2.4948 43.9 (1,3,0)
36.59 2.4561 18.0 (1,3,1)
37.08 2.4248 10.6 (0,4,3)
38.20 2.3558 49.6 (1,1,4)
38.30 2.3501 2.0 (1,3,2)
38.58 2.3337 15.9 (0,0,6)
40.06 2.2510 38.5 (0,3,5)
40.24 2.2410 28.0 (0,5,1)
40.70 2.2169 100.0 (1,2,4)
40.94 2.2044 10.5 (0,4,4)
41.02 2.2002 83.9 (1,3,3)
41.83 2.1595 15.0 (0,5,2)
41.85 2.1584 5.6 (0,2,6)
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Energy Properties

Formation Energy/atom
-1.25450
eV/atom
Energy/atom
-7.89729
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.4882
eV/atom
Volume/atom
14.65
ų
c/a Ratio
-

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

KVRH
147.515
GPa
GVRH
86.318
GPa
Young's Modulus E
216.689
GPa
Poisson Ratio ν
0.255
Pugh Ratio K/G
1.709
Vickers Hardness Est.
11.499
GPa
Ductility
Ductile
Anisotropy
0.244
Lame λ
89.970
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.788
Family
Ti-based Alloy
Matrix Element
Ti · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2440
Homogeneous Poisson ν
0.2550
Debye Temperature
571.3
K
Sound Velocity
4,696.9
m/s
Homogeneity
0.2550

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-616559
Reference Citation

The crystal structure and related material properties of Ti2S were obtained from the Materials Project database (MP-ID: mp-616559, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ti2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31829333
_cell_length_b   11.35121262
_cell_length_c   14.00214364
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2S
_chemical_formula_sum   'Ti24 S12'
_cell_volume   527.41388749
_cell_formula_units_Z   12
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  0.50000000  0.41065187  0.75689138  1.0
  Ti  Ti1  1  0.50000000  0.38173000  0.07759981  1.0
  Ti  Ti2  1  -0.00000000  0.81123880  0.20831072  1.0
  Ti  Ti3  1  -0.00000000  0.47043329  0.38968790  1.0
  Ti  Ti4  1  0.00000000  0.08934813  0.25689138  1.0
  Ti  Ti5  1  0.50000000  0.61827000  0.92240019  1.0
  Ti  Ti6  1  -0.00000000  0.58969773  0.07905441  1.0
  Ti  Ti7  1  0.00000000  0.91065187  0.74310862  1.0
  Ti  Ti8  1  0.50000000  0.91030227  0.57905441  1.0
  Ti  Ti9  1  -0.00000000  0.84712825  0.97982699  1.0
  Ti  Ti10  1  0.50000000  0.31123880  0.29168928  1.0
  Ti  Ti11  1  0.50000000  0.08969773  0.42094559  1.0
  Ti  Ti12  1  0.50000000  0.02956671  0.88968790  1.0
  Ti  Ti13  1  0.50000000  0.97043329  0.11031210  1.0
  Ti  Ti14  1  0.00000000  0.18876120  0.79168928  1.0
  Ti  Ti15  1  0.50000000  0.65287175  0.47982699  1.0
  Ti  Ti16  1  0.50000000  0.68876120  0.70831072  1.0
  Ti  Ti17  1  0.50000000  0.34712825  0.52017301  1.0
  Ti  Ti18  1  -0.00000000  0.41030227  0.92094559  1.0
  Ti  Ti19  1  -0.00000000  0.52956671  0.61031210  1.0
  Ti  Ti20  1  0.50000000  0.58934813  0.24310862  1.0
  Ti  Ti21  1  -0.00000000  0.88173000  0.42240019  1.0
  Ti  Ti22  1  0.00000000  0.15287175  0.02017301  1.0
  Ti  Ti23  1  0.00000000  0.11827000  0.57759981  1.0
  S  S24  1  -0.00000000  0.56567423  0.79393508  1.0
  S  S25  1  0.50000000  0.06567423  0.70606492  1.0
  S  S26  1  -0.00000000  0.43432577  0.20606492  1.0
  S  S27  1  -0.00000000  0.75374632  0.58882291  1.0
  S  S28  1  0.50000000  0.81370875  0.85053182  1.0
  S  S29  1  0.50000000  0.93432577  0.29393508  1.0
  S  S30  1  0.50000000  0.18629125  0.14946818  1.0
  S  S31  1  0.50000000  0.74625368  0.08882291  1.0
  S  S32  1  -0.00000000  0.31370875  0.64946818  1.0
  S  S33  1  0.50000000  0.25374632  0.91117709  1.0
  S  S34  1  -0.00000000  0.68629125  0.35053182  1.0
  S  S35  1  0.00000000  0.24625368  0.41117709  1.0
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