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-1.297 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 338.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 253.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 338.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 203.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 253.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 169.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 143.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 338.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 169.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 169.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 203.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 338.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 203.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 236.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 169.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 139.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 253.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 338.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 236.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 143.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 101.5 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 169.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 135.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 304.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 139.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 270.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 159.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 169.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 270.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 236.8 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 147.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 236.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 169.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 338.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 152.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 304.5 |
Al (mp-134) | <1 1 1> | <0 1 0> | 143.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 270.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 169.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 135.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 67.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 270.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 338.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 139.4 |
C (mp-66) | <1 1 0> | <0 1 0> | 143.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 169.2 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 253.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TaFeTe3 (mp-8848) | 0.6666 | 0.098 | 3 |
BaLaBr5 (mp-770392) | 0.6685 | 0.074 | 3 |
HfGeTe4 (mp-567817) | 0.5665 | 0.000 | 3 |
ZrGeTe4 (mp-13542) | 0.5658 | 0.000 | 3 |
GdNbO4 (mp-19721) | 0.6737 | 0.000 | 3 |
NbSe3 (mp-525) | 0.3959 | 0.001 | 2 |
USe3 (mp-909149) | 0.6586 | 0.018 | 2 |
TaSe3 (mp-29652) | 0.4774 | 0.000 | 2 |
NpSe3 (mp-1095184) | 0.6960 | 0.203 | 2 |
TiS3 (mp-9920) | 0.6585 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv S |
Final Energy/Atom-6.8662 eV |
Corrected Energy-176.7306 eV
-176.7306 eV = -164.7883 eV (uncorrected energy) - 11.9423 eV (MP Anion Correction)
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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)