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-1.736 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. |
Density7.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.400 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 MauguinPbam [55] |
Hall-P 2 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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) | <0 0 1> | <1 0 1> | 301.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 301.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 263.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 349.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 128.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 92.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 180.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 164.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 349.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 220.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 274.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 18.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 150.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 37.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 60.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 296.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 55.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 276.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 147.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 128.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 263.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 294.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 60.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 164.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 92.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 349.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 276.1 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 274.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 128.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 92.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 349.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 128.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 128.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 55.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 263.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 301.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 301.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 128.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 92.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 55.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 110.4 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 198.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 202.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 65.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 164.5 |
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 |
---|---|---|---|
Na2TiCl4 (mp-29392) | 0.3896 | 0.060 | 3 |
Cd2PbO4 (mp-861269) | 0.2337 | 0.000 | 3 |
Na2MnCl4 (mp-27280) | 0.3472 | 0.011 | 3 |
Ca2CeO4 (mp-755597) | 0.3306 | 0.021 | 3 |
Mn2GeO4 (mp-25032) | 0.2138 | 0.062 | 3 |
Li6Mn2O5F2 (mp-767468) | 0.5837 | 0.076 | 4 |
Li6CoNi5O12 (mp-868421) | 0.5880 | 0.034 | 4 |
Li3Mn(NiO3)2 (mp-868126) | 0.5716 | 0.040 | 4 |
Li3Co(NiO3)2 (mp-765694) | 0.5860 | 0.044 | 4 |
Li6V2O5F2 (mp-765257) | 0.5602 | 0.108 | 4 |
Cr3N4 (mp-1014365) | 0.4488 | 0.200 | 2 |
Ti3N4 (mp-1080192) | 0.5572 | 0.102 | 2 |
Fe3O4 (mp-715438) | 0.6451 | 0.062 | 2 |
Hf3N4 (mp-776470) | 0.6151 | 0.000 | 2 |
Zr3N4 (mp-277) | 0.6469 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: O Cd Sn_d |
Final Energy/Atom-4.9887 eV |
Corrected Energy-75.4599 eV
-75.4599 eV = -69.8416 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)