TcS2

弹性数据 ELA

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

Materials Project API

Basic Information

Formula

TcS2

MP-ID

mp-9481

Elements

Sites

Density

4.6941

g/cm³

Volume

229.42

Å³

Cell a

6.3813

Cell b

6.4868

Cell c

6.9559

α Angle

65.63

β Angle

76.93

γ Angle

61.07

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

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
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

Å³

c/a Ratio

1.0900

Electronic Properties

Metallic

Non-metal

Band Gap

1.190

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

K_VRH

26.399

GPa

G_VRH

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

141.4320

Homogeneous Poisson ν

0.2140

Debye Temperature

334.2

Sound Velocity

2,203.7

m/s

Homogeneity

0.2140

Related Tasks

Related computation task IDs (5)

aaabnden aaadrkke aaaeljuy aaaenwkh aaafcdff

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

3D Crystal Structure Rendering

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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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