material

TaSe2

ID:

mp-500

DOI:

10.17188/1208554

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

Tags: Tantalum selenide Tantalum(IV) selenide

Material Details

Final Magnetic Moment
-0.002 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
-0.817 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
7.44 g/cm3

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

Decomposes To
Stable
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 198.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 31.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 198.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.001 198.8
C (mp-66) <1 1 1> <0 0 1> 0.003 198.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.008 136.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.008 198.8
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.009 154.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.013 324.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.013 251.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.014 87.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.014 209.2
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.016 150.9
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.016 261.3
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.016 125.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.017 219.7
Al (mp-134) <1 1 1> <0 0 1> 0.017 198.8
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.021 251.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.024 167.4
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.025 154.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.027 251.4
PbS (mp-21276) <1 0 0> <1 1 1> 0.028 175.5
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.030 256.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.032 201.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.034 136.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.038 125.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.039 125.5
BN (mp-984) <1 0 1> <0 0 1> 0.046 219.7
GaSe (mp-1943) <1 0 0> <1 1 1> 0.046 263.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.047 219.7
C (mp-48) <1 0 0> <1 0 1> 0.050 256.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.055 150.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.057 198.8
Al (mp-134) <1 1 0> <1 0 0> 0.058 201.2
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.058 256.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.060 198.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.061 198.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.061 345.2
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.065 345.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.088 251.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.090 198.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.102 198.8
Te2W (mp-22693) <0 1 1> <0 0 1> 0.107 292.9
CdS (mp-672) <1 0 1> <0 0 1> 0.117 324.3
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.133 334.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.135 198.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.142 201.2
CdS (mp-672) <0 0 1> <0 0 1> 0.146 136.0
InP (mp-20351) <1 1 0> <0 0 1> 0.148 251.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.162 150.9
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 3 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)
8.3 -2.9 0.9 0 0 0
-2.9 8.3 0.9 0 0 0
0.9 0.9 361.5 0 0 0
0 0 0 1119.1 0 0
0 0 0 0 1119.1 0
0 0 0 0 0 22.4
Shear Modulus GV
25 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
77.53
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Se Ta_pv
Final Energy/Atom
-7.0941 eV
Corrected Energy
-42.5644 eV
-42.5644 eV = -42.5644 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 18130
  • 24314
  • 651950

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)