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-0.160 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. |
Density7.70 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 136.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 136.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 193.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 136.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 96.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 136.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 136.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 96.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 136.9 |
LaF3 (mp-905) | <0 0 1> | <1 0 1> | 178.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 150.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 290.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 96.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 136.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 0> | 136.9 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 96.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 96.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 150.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 290.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 150.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 193.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 290.4 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 136.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 136.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 193.6 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 150.1 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 178.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 290.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 136.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 193.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 96.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 150.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 290.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 150.1 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 136.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 178.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 290.4 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 290.4 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 150.1 |
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 |
---|---|---|---|
NdAl2Cu9 (mp-973410) | 0.2076 | 0.000 | 3 |
ThCo9Si2 (mp-17474) | 0.2084 | 0.031 | 3 |
SmCo9Si2 (mp-17623) | 0.1873 | 0.078 | 3 |
Ce2(Al5Ru)3 (mp-567554) | 0.7125 | 0.000 | 3 |
CaZn11 (mp-18567) | 0.0769 | 0.000 | 2 |
PrZn11 (mp-568148) | 0.0929 | 0.000 | 2 |
SrCd11 (mp-569954) | 0.0585 | 0.000 | 2 |
YbZn11 (mp-864767) | 0.0500 | 0.000 | 2 |
NdZn11 (mp-30802) | 0.0723 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Cd |
Final Energy/Atom-1.1660 eV |
Corrected Energy-27.9841 eV
-27.9841 eV = -27.9841 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)