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-2.109 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbCl4F + PF5 |
Band Gap4.507 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 MauguinP4/n [85] |
HallP 4ab 1ab |
Point Group4/m |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 291.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 302.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 302.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 303.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 291.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 302.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 242.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 171.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 97.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 256.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 303.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 303.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 85.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 256.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 302.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 302.6 |
C (mp-48) | <0 0 1> | <1 0 1> | 194.3 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 194.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 194.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 181.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 291.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 121.0 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 302.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 181.6 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 151.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 181.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 291.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 256.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 242.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 303.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 151.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 76.0 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 302.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 76.0 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 0> | 256.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 181.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 256.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 291.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 181.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 256.8 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 256.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 302.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 227.9 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 303.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 291.4 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 194.3 |
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 |
---|---|---|---|
AsCl2F3 (mp-23444) | 0.2169 | 0.000 | 3 |
NbPCl10 (mp-27787) | 0.4403 | 0.000 | 3 |
TaPCl10 (mp-27788) | 0.4586 | 0.000 | 3 |
UPCl10 (mp-540927) | 0.4698 | 0.000 | 3 |
Ni(NF7)2 (mp-558988) | 0.5191 | 0.000 | 3 |
SiH8(NF3)2 (mp-759722) | 0.5891 | 0.000 | 4 |
TiH8(NF3)2 (mp-696590) | 0.6595 | 0.017 | 4 |
AsSOF9 (mp-556515) | 0.6212 | 0.044 | 4 |
MgPHO9 (mp-632723) | 0.5666 | 0.947 | 4 |
MgPHO9 (mp-720260) | 0.5412 | 0.952 | 4 |
PCl5 (mp-23228) | 0.2838 | 0.000 | 2 |
PCl5 (mp-569410) | 0.5680 | 0.006 | 2 |
NaCrH8(NF3)2 (mp-976447) | 0.6136 | 0.013 | 5 |
NaGaH8(NF3)2 (mp-865095) | 0.6085 | 0.008 | 5 |
NaInH8(NF3)2 (mp-643394) | 0.5616 | 0.028 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb P Cl F |
Final Energy/Atom-4.0325 eV |
Corrected Energy-96.7801 eV
-96.7801 eV = -96.7801 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)