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-0.858 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. |
Density4.70 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 MauguinP42/n [86] |
HallP 4n 1n |
Point Group4/m |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
|
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) | <0 0 1> | <0 0 1> | 297.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 140.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 247.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 110.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 247.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 247.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 247.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 347.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 110.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 70.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 280.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 110.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 280.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 247.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 198.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 210.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 280.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 347.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 110.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 297.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 347.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 210.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 210.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 280.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 347.0 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 140.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 347.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 297.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 247.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 347.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 210.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 221.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 297.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 347.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 347.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 347.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 198.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 347.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 347.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 347.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 247.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 297.4 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 210.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 247.9 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 210.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 210.3 |
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 |
---|---|---|---|
MnCuP (mp-20203) | 0.5967 | 0.215 | 3 |
EuTl2Pd (mp-3891) | 0.5619 | 0.000 | 3 |
LaCd2Pd (mp-12469) | 0.5953 | 0.000 | 3 |
YbIn2Rh (mp-12813) | 0.5704 | 0.000 | 3 |
Fe2NiP (mp-571370) | 0.3655 | 0.000 | 3 |
Sr2LiInGe2 (mp-571617) | 0.7483 | 0.000 | 4 |
Ti3Si (mp-980420) | 0.1643 | 0.018 | 2 |
Tm3Sb (mp-17861) | 0.2491 | 0.021 | 2 |
Zr3P (mp-22447) | 0.1821 | 0.000 | 2 |
Hf3As (mp-582067) | 0.3567 | 0.000 | 2 |
Hf3P (mp-504812) | 0.1405 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv P |
Final Energy/Atom-8.1328 eV |
Corrected Energy-260.2507 eV
-260.2507 eV = -260.2507 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)