Final Magnetic Moment0.000 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-1.484 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density6.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaS2 |
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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 244.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 186.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 342.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 244.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 235.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 166.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 98.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 274.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 303.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 205.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 362.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 244.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 186.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 68.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 244.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 98.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 274.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 342.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 274.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 98.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 49.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 156.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 264.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 215.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 186.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 195.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 303.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 49.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 313.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 274.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 117.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 274.3 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 117.6 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 117.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 186.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 313.5 |
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 |
---|---|---|---|
NbIrS4 (mp-33670) | 0.3784 | 0.103 | 3 |
Nb9IrSe20 (mp-675290) | 0.3208 | 0.043 | 3 |
ZrTiTe4 (mp-8677) | 0.3307 | 0.012 | 3 |
TiNbS4 (mp-34289) | 0.3263 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.3971 | 0.022 | 3 |
NaLa6OsI12 (mp-569905) | 0.5996 | 0.000 | 4 |
Te6Mo3WS2 (mp-1030333) | 0.6468 | 0.095 | 4 |
Te3MoWS (mp-1029952) | 0.6478 | 0.103 | 4 |
Te6MoW3S2 (mp-1028767) | 0.6461 | 0.108 | 4 |
Te3MoWS (mp-1028643) | 0.6483 | 0.103 | 4 |
TaSe2 (mp-501) | 0.1810 | 0.013 | 2 |
VS2 (mp-1013526) | 0.2660 | 0.003 | 2 |
TaSe2 (mp-13870) | 0.1685 | 0.010 | 2 |
NbS2 (mp-1802) | 0.2538 | 0.039 | 2 |
TmI2 (mp-29671) | 0.2580 | 0.042 | 2 |
Te4Mo3W(SeS)2 (mp-1030470) | 0.6666 | 0.117 | 5 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.6667 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030404) | 0.6665 | 0.116 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.6648 | 0.098 | 5 |
Te2MoWSeS (mp-1028471) | 0.6666 | 0.138 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv S |
Final Energy/Atom-7.7515 eV |
Corrected Energy-49.1630 eV
-49.1630 eV = -46.5091 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)