material

TcS2

ID:

mp-9481

DOI:

10.17188/1313272

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Technetium(IV) sulfide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.066 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.25 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.189 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2W (mp-22693) <0 1 1> <1 1 0> 0.002 292.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.003 225.8
C (mp-48) <0 0 1> <1 0 0> 0.004 90.3
Cu (mp-30) <1 0 0> <1 0 -1> 0.005 117.7
LaF3 (mp-905) <1 0 0> <1 0 0> 0.006 271.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.007 90.3
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.007 316.1
ZnO (mp-2133) <1 1 1> <1 -1 0> 0.009 157.0
CsI (mp-614603) <1 0 0> <1 -1 1> 0.009 185.5
AlN (mp-661) <1 0 1> <1 0 0> 0.011 90.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.011 243.7
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.014 243.7
GaN (mp-804) <1 1 0> <1 1 1> 0.017 148.4
YAlO3 (mp-3792) <1 0 1> <1 0 -1> 0.019 294.3
Ni (mp-23) <1 0 0> <1 -1 1> 0.020 185.5
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.021 243.7
GaN (mp-804) <0 0 1> <0 1 0> 0.022 236.1
Te2Mo (mp-602) <0 0 1> <0 1 -1> 0.022 275.7
CdWO4 (mp-19387) <1 0 1> <1 -1 0> 0.023 314.1
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.029 197.9
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.029 236.1
AlN (mp-661) <0 0 1> <1 1 1> 0.030 247.4
TiO2 (mp-390) <1 0 0> <1 1 0> 0.031 146.2
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.033 146.2
Si (mp-149) <1 0 0> <1 1 0> 0.033 146.2
SiC (mp-11714) <0 0 1> <0 1 -1> 0.036 206.7
SiC (mp-7631) <0 0 1> <0 1 -1> 0.039 206.7
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.050 283.4
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.050 195.5
MoS2 (mp-1434) <1 0 1> <0 1 0> 0.053 141.7
AlN (mp-661) <1 0 0> <0 1 1> 0.057 244.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.058 180.6
Bi2Se3 (mp-541837) <0 0 1> <1 -1 -1> 0.059 240.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.060 195.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.068 346.4
Cu (mp-30) <1 1 1> <0 1 1> 0.076 244.4
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.076 188.9
SiC (mp-8062) <1 1 1> <0 1 0> 0.076 330.6
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.078 141.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.081 135.5
C (mp-48) <1 1 1> <1 1 1> 0.082 346.4
TiO2 (mp-390) <1 1 1> <1 0 0> 0.086 271.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.086 182.9
GaN (mp-804) <1 0 1> <0 1 1> 0.089 97.8
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.095 271.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.097 243.7
TePb (mp-19717) <1 0 0> <1 0 1> 0.098 172.1
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.100 316.1
BN (mp-984) <1 1 0> <0 1 0> 0.100 236.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.100 182.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
4 18 6 0 -0 -6
18 148 33 3 -1 -50
6 33 182 2 -0 -11
0 3 2 60 -21 -1
-0 -1 -0 -21 8 0
-6 -50 -11 -1 0 18
Compliance Tensor Sij (10-12Pa-1)
530.7 -171.9 -5.1 -19.5 -57.4 -323.8
-171.9 209.7 -0.4 17.6 52 541
-5.1 -0.4 5.8 -1.8 -4.8 0.8
-19.5 17.6 -1.8 174.4 463.2 44
-57.4 52 -4.8 463.2 1359.6 127.4
-323.8 541 0.8 44 127.4 1491.6
Shear Modulus GV
36 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
164.98
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: S Tc_pv
Final Energy/Atom
-6.8282 eV
Corrected Energy
-87.2460 eV
-87.2460 eV = -81.9383 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81816

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)