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-0.804 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density7.83 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 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 74.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 74.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 232.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 327.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 179.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 243.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 285.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 200.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 137.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 221.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 148.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 200.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 200.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 285.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 200.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 285.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 253.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 285.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 200.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 211.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 200.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 137.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 327.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 295.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 348.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 253.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 253.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 200.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 274.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 295.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 211.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 190.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 211.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 200.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 295.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 295.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 274.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 285.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 95.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 52.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 126.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 169.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 10.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 274.8 |
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 |
---|---|---|---|
NbIrS4 (mp-33670) | 0.4412 | 0.103 | 3 |
Nb9IrSe20 (mp-675290) | 0.2951 | 0.043 | 3 |
ZrTiTe4 (mp-8677) | 0.3461 | 0.012 | 3 |
TiNbS4 (mp-34289) | 0.3846 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.4886 | 0.022 | 3 |
Te3MoWS (mp-1030419) | 0.6118 | 0.103 | 4 |
Te6Mo3WS2 (mp-1030333) | 0.6086 | 0.095 | 4 |
Te3MoWS (mp-1029952) | 0.6104 | 0.103 | 4 |
Te6MoW3S2 (mp-1028767) | 0.6083 | 0.108 | 4 |
Te3MoWS (mp-1028643) | 0.6087 | 0.103 | 4 |
NbSe2 (mp-643063) | 0.1618 | 0.018 | 2 |
TaSe2 (mp-501) | 0.0273 | 0.013 | 2 |
TaS2 (mp-16226) | 0.1685 | 0.007 | 2 |
TaSe2 (mp-11324) | 0.2007 | 0.026 | 2 |
NbSe2 (mp-571270) | 0.1242 | 0.017 | 2 |
Te4Mo3W(SeS)2 (mp-1030470) | 0.6304 | 0.117 | 5 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.6302 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.6288 | 0.098 | 5 |
Te4MoW3(SeS)2 (mp-1028651) | 0.6310 | 0.126 | 5 |
Te2MoWSeS (mp-1028471) | 0.6310 | 0.138 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Se |
Final Energy/Atom-7.0868 eV |
Corrected Energy-42.5209 eV
-42.5209 eV = -42.5209 eV (uncorrected energy)
|
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)