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TcS2

Elasticity Data ELA

MP-ID: mp-9481 · Space group: P-1 (#2)

Basic Information

Formula
TcS2
MP-ID
mp-9481
Elements
2
Sites
12
Density
4.6941
g/cm³
Volume
229.42
ų
Cell a
6.3813
Å
Cell b
6.4868
Å
Cell c
6.9559
Å
α Angle
65.63
°
β Angle
76.93
°
γ Angle
61.07
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
13.98 6.3326 100.0 (0,0,1)
16.71 5.3058 3.4 (0,1,0)
17.26 5.1368 1.2 (1,1,0)
17.58 5.0454 4.4 (0,1,1)
28.18 3.1663 2.4 (0,0,2)
31.59 2.8321 1.4 (0,2,1)
32.07 2.7909 4.0 (2,0,0)
32.33 2.7690 4.4 (2,2,1)
33.79 2.6529 13.9 (0,2,0)
35.58 2.5232 15.2 (2,0,-1)
35.75 2.5119 1.5 (1,-1,-2)
35.82 2.5068 16.9 (2,2,2)
37.92 2.3728 1.3 (0,1,-2)
41.31 2.1854 9.9 (0,2,-1)
42.46 2.1290 4.4 (2,0,2)
42.66 2.1194 4.8 (2,2,-1)
42.73 2.1160 1.2 (2,-1,0)
42.84 2.1109 2.9 (0,0,3)
43.14 2.0969 1.5 (2,3,1)
43.48 2.0813 1.6 (2,-1,-1)
43.73 2.0701 1.4 (3,1,1)
43.89 2.0630 1.9 (2,3,2)
43.91 2.0619 2.4 (3,1,0)
43.95 2.0601 6.0 (2,0,-2)
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Energy Properties

Formation Energy/atom
-0.72601
eV/atom
Energy/atom
-14.73692
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.7369
eV/atom
Volume/atom
19.12
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.190
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
26.399
GPa
GVRH
18.646
GPa
Young's Modulus E
45.278
GPa
Poisson Ratio ν
0.214
Pugh Ratio K/G
1.416
Vickers Hardness Est.
4.373
GPa
Ductility
Ductile
Anisotropy
141.432
Lame λ
13.968
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
141.4320
Homogeneous Poisson ν
0.2140
Debye Temperature
334.2
K
Sound Velocity
2,203.7
m/s
Homogeneity
0.2140

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9481
Reference Citation

The crystal structure and related material properties of TcS2 were obtained from the Materials Project database (MP-ID: mp-9481, 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_TcS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38134449
_cell_length_b   6.48675849
_cell_length_c   6.95590854
_cell_angle_alpha   65.62866346
_cell_angle_beta   76.93457244
_cell_angle_gamma   61.06734758
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcS2
_chemical_formula_sum   'Tc4 S8'
_cell_volume   229.41552681
_cell_formula_units_Z   4
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
  Tc  Tc0  1  0.51125267  0.28636185  0.50191587  1.0
  Tc  Tc1  1  0.48874733  0.71363815  0.49808413  1.0
  Tc  Tc2  1  0.93757199  0.30945129  0.50745440  1.0
  Tc  Tc3  1  0.06242801  0.69054871  0.49254560  1.0
  S  S4  1  0.32441261  0.17400454  0.31369612  1.0
  S  S5  1  0.67558739  0.82599546  0.68630388  1.0
  S  S6  1  0.85964818  0.15778227  0.28926556  1.0
  S  S7  1  0.14035182  0.84221773  0.71073444  1.0
  S  S8  1  0.36385853  0.67545402  0.23010803  1.0
  S  S9  1  0.63614147  0.32454598  0.76989197  1.0
  S  S10  1  0.82810060  0.70400584  0.25636751  1.0
  S  S11  1  0.17189940  0.29599416  0.74363249  1.0
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