material

TaSe2

ID:

mp-7926

DOI:

10.17188/1307829

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

Tags: Tantalum(IV) selenide - 4s(c)

Material Details

Final Magnetic Moment
0.386 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
-0.816 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
7.55 g/cm3

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

Decomposes To
TaSe2
Band Gap
0.000 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 31.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 198.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 198.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 198.7
C (mp-66) <1 1 1> <0 0 1> 0.005 198.7
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.008 297.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.009 135.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.009 198.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.011 324.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.014 209.1
Al (mp-134) <1 1 1> <0 0 1> 0.015 198.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.019 125.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.019 219.6
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.024 251.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.026 167.3
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.033 297.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.034 125.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.035 125.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.037 135.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.045 219.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.047 198.2
BN (mp-984) <1 0 1> <0 0 1> 0.050 219.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.052 198.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.054 156.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.056 198.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.057 251.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.058 345.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.060 261.4
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.061 313.7
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.062 345.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.064 198.7
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.081 156.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.095 198.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.095 198.7
Te2W (mp-22693) <0 1 1> <0 0 1> 0.105 292.8
CdS (mp-672) <1 0 1> <0 0 1> 0.120 324.2
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.125 334.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.141 198.7
InP (mp-20351) <1 1 0> <0 0 1> 0.147 251.0
CdS (mp-672) <0 0 1> <0 0 1> 0.151 135.9
Al (mp-134) <1 1 0> <0 0 1> 0.179 209.1
Te2W (mp-22693) <0 1 0> <0 0 1> 0.182 271.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.184 261.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.190 156.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.195 282.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.207 324.2
Ni (mp-23) <1 1 0> <0 0 1> 0.210 188.2
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.211 345.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.212 292.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.212 282.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 47 -0 0 0 0
47 137 -0 -0 0 -0
-0 -0 5 0 0 0
0 0 0 1 0 0
-0 0 0 0 1 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
8.2 -2.8 0.1 0 0 0
-2.8 8.2 0.1 0 0 0
0.1 0.1 184.7 0 0 0
0 0 0 747.4 0 0
0 0 0 0 747.4 0
0 0 0 0 0 22.1
Shear Modulus GV
25 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
47.12
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Se Ta_pv
Final Energy/Atom
-7.0937 eV
Corrected Energy
-85.1243 eV
-85.1243 eV = -85.1243 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26249

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)