Final Magnetic Moment0.006 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.810 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 eVThe 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. |
Density7.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaSe2 |
Band Gap0.000 eVIn 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. |
Hermann MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 | 184.9 | 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 GV25 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy47.13 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MoWS4 (mp-1030119) | 0.3057 | 0.002 | 3 |
MoW3S8 (mp-1029246) | 0.3064 | 0.002 | 3 |
MoW3Se8 (mp-1028823) | 0.3094 | 0.063 | 3 |
MoSeS (mp-1026916) | 0.3090 | 0.014 | 3 |
Mo3WS8 (mp-1027569) | 0.3093 | 0.002 | 3 |
Mo3W(SeS)4 (mp-1026927) | 0.3097 | 0.059 | 4 |
Mo2W(Se2S)2 (mp-1025748) | 0.3138 | 0.073 | 4 |
Mo3W(Se3S)2 (mp-1027729) | 0.3106 | 0.056 | 4 |
Mo3W(Se3S)2 (mp-1080150) | 0.3134 | 0.073 | 4 |
MoW(SeS)2 (mp-1080170) | 0.3047 | 0.060 | 4 |
NbSe2 (mp-571133) | 0.0709 | 0.000 | 2 |
TaSe2 (mp-1019276) | 0.0578 | 0.004 | 2 |
TaSe2 (mp-7834) | 0.0418 | 0.000 | 2 |
TaSe2 (mp-500) | 0.0358 | 0.004 | 2 |
MoS2 (mp-1434) | 0.0774 | 0.000 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.4175 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.4196 | 0.098 | 5 |
Te2MoWSeS (mp-1029213) | 0.4190 | 0.083 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.4246 | 0.111 | 5 |
Te2MoWSeS (mp-1028471) | 0.4252 | 0.138 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Se |
Final Energy/Atom-7.0933 eV |
Corrected Energy-88.8955 eV
Uncorrected energy = -85.1195 eV
Composition-based energy adjustment (-0.472 eV/atom x 8.0 atoms) = -3.7760 eV
Corrected energy = -88.8955 eV
|
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)