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-1.713 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.117 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. |
Density1.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + TiH8(OF2)3 + TiH8(NF3)2 + N2 |
Band Gap3.828 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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 1 0> | 308.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 63.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 317.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 303.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 240.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 308.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 231.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 254.2 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 77.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 88.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 220.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 227.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 176.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 317.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 317.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 317.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 227.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 274.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 190.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 254.2 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 240.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 220.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 352.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 254.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 114.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 264.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 75.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 227.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 254.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 151.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 308.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 254.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 254.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 114.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 264.2 |
MoS2 (mp-1434) | <1 0 0> | <1 1 -1> | 274.4 |
Al (mp-134) | <1 0 0> | <0 1 0> | 352.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 190.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 63.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 227.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 308.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 190.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 264.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 240.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 132.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 245.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 176.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 317.7 |
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 |
---|---|---|---|
H8PtO6 (mp-625154) | 0.7494 | 0.081 | 3 |
ZnH8(O2F)2 (mp-706616) | 0.5672 | 0.005 | 4 |
MgP2H12O11 (mp-722397) | 0.5603 | 0.031 | 4 |
ZnAs4(HO2)8 (mp-695793) | 0.5064 | 0.083 | 4 |
ZnH8(CO2)4 (mp-698274) | 0.5301 | 0.140 | 4 |
ZnH12(SO6)2 (mp-24345) | 0.5062 | 0.024 | 4 |
NiH12S2(NO5)2 (mp-850155) | 0.4890 | 0.055 | 5 |
CdGaH14O7F5 (mp-561283) | 0.5286 | 0.000 | 5 |
GaH12N3(OF2)3 (mp-733840) | 0.4900 | 0.192 | 5 |
CrH12N3(OF2)3 (mp-745188) | 0.5231 | 0.201 | 5 |
CaAl2Si2(H2O5)2 (mp-24603) | 0.5486 | 0.020 | 5 |
FeH12C2S2(O2F)6 (mp-743577) | 0.5558 | 0.122 | 6 |
CaH20C4S4(NO6)2 (mp-24272) | 0.5449 | 0.177 | 6 |
CdH20C4S4(NO6)2 (mp-24273) | 0.6090 | 0.201 | 6 |
NiH44C12N8(ClO5)2 (mp-746343) | 0.5813 | 0.143 | 6 |
VH12C2S2(O2F)6 (mp-744032) | 0.5661 | 0.151 | 6 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.6887 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv H N O F |
Final Energy/Atom-5.2403 eV |
Corrected Energy-267.6350 eV
-267.6350 eV = -262.0166 eV (uncorrected energy) - 5.6183 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)