Final Magnetic Moment0.002 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-3.584 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. |
Density5.10 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <1 0 0> | <0 1 1> | 142.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 155.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 167.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 232.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 186.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 155.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 142.6 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 155.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 206.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 152.6 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 152.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 152.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 232.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 186.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 186.8 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 155.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 -1> | 186.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 -1> | 186.8 |
Si (mp-149) | <1 1 0> | <0 1 -1> | 167.8 |
Au (mp-81) | <1 0 0> | <1 1 0> | 155.9 |
C (mp-48) | <1 0 1> | <1 -1 0> | 199.1 |
CsI (mp-614603) | <1 0 0> | <1 0 -1> | 186.8 |
ZnO (mp-2133) | <0 0 1> | <1 0 -1> | 186.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 155.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 155.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 232.9 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 155.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 158.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 155.9 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 155.9 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 103.3 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 155.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 -1> | 186.8 |
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 |
---|---|---|---|
TlInCl3 (mp-998732) | 0.2236 | 0.065 | 3 |
CaTlCl3 (mp-998151) | 0.2269 | 0.039 | 3 |
KMnF3 (mp-644332) | 0.2356 | 0.002 | 3 |
CaSiO3 (mp-3382) | 0.2008 | 0.244 | 3 |
SrHfO3 (mp-13108) | 0.1794 | 0.033 | 3 |
BaLaMn2O6 (mp-19245) | 0.2596 | 0.113 | 4 |
BaPrMn2O6 (mp-19274) | 0.2781 | 0.031 | 4 |
BaLa(CoO3)2 (mp-24855) | 0.2716 | 0.109 | 4 |
BaNdMn2O6 (mp-25004) | 0.3039 | 0.040 | 4 |
Sr2MgOsO6 (mp-1078180) | 0.2993 | 0.000 | 4 |
Mn4N (mp-637576) | 0.4589 | 1.992 | 2 |
Fe2O3 (mp-1068212) | 0.4592 | 0.860 | 2 |
Fe4P (mp-20885) | 0.4717 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.4726 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.4726 | 0.067 | 2 |
NaSr8NdTi10O30 (mp-695470) | 0.2387 | 0.011 | 5 |
Na3Ca7Ti7Nb3O30 (mp-695506) | 0.2751 | 0.065 | 5 |
Ba6Sr2CoCu7O24 (mp-1076247) | 0.2420 | 0.092 | 5 |
Ba3SrCo(CuO4)3 (mp-1099886) | 0.2707 | 0.126 | 5 |
Ba3Sr5Co2(CuO4)6 (mp-1076137) | 0.2731 | 0.097 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.4389 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv La Ti_pv O |
Final Energy/Atom-8.1136 eV |
Corrected Energy-852.5773 eV
Uncorrected energy = -811.3573 eV
Composition-based energy adjustment (-0.687 eV/atom x 60.0 atoms) = -41.2200 eV
Corrected energy = -852.5773 eV
|
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)