Final Magnetic Moment0.039 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. |
Density7.71 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 101.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 197.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 243.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 268.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 214.8 |
C (mp-66) | <1 0 0> | <1 0 1> | 243.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 268.3 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 138.4 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 214.8 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 229.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 101.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 214.8 |
Au (mp-81) | <1 1 0> | <1 1 -1> | 197.6 |
NaCl (mp-22862) | <1 0 0> | <0 1 1> | 229.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 197.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 114.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 138.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 268.3 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 197.6 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 153.4 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 268.3 |
Al (mp-134) | <1 0 0> | <0 1 1> | 114.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 229.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 243.2 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 229.3 |
Ge (mp-32) | <1 0 0> | <1 1 -1> | 197.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 121.6 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 214.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb3IrS8 (mp-675367) | 0.4965 | 0.026 | 3 |
Nb4IrSe10 (mp-675326) | 0.4910 | 0.040 | 3 |
Nb9IrSe20 (mp-675290) | 0.5605 | 0.043 | 3 |
Nb15IrS32 (mp-675380) | 0.4336 | 0.042 | 3 |
Nb17Ir3Se40 (mp-674017) | 0.5893 | 0.102 | 3 |
Te6Mo3WS2 (mp-1030333) | 0.6462 | 0.095 | 4 |
Te3MoWS (mp-1029952) | 0.6465 | 0.103 | 4 |
Te6MoW3S2 (mp-1028767) | 0.6439 | 0.108 | 4 |
Te3MoWS (mp-1028643) | 0.6449 | 0.103 | 4 |
Te4Mo2WS2 (mp-1025910) | 0.6461 | 0.121 | 4 |
NbSe2 (mp-643063) | 0.6127 | 0.018 | 2 |
TaSe2 (mp-680184) | 0.2381 | 0.004 | 2 |
TaSe2 (mp-501) | 0.6135 | 0.013 | 2 |
VTe2 (mp-11687) | 0.6025 | 0.000 | 2 |
TaTe2 (mp-1967) | 0.5745 | 0.000 | 2 |
Te4Mo3W(SeS)2 (mp-1027351) | 0.6486 | 0.118 | 5 |
Te2MoWSeS (mp-1027170) | 0.6505 | 0.113 | 5 |
Te2MoWSeS (mp-1027074) | 0.6492 | 0.119 | 5 |
Te4Mo3W(SeS)2 (mp-1027545) | 0.6504 | 0.115 | 5 |
Te2MoWSeS (mp-1027511) | 0.6502 | 0.139 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Se |
Final Energy/Atom-7.0930 eV |
Corrected Energy-276.6260 eV
-276.6260 eV = -276.6260 eV (uncorrected energy)
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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)