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-3.940 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. |
Density3.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.524 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 135.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 226.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 317.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 294.9 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 273.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 90.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 135.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 226.5 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 264.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 143.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 226.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 215.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 90.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 264.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 171.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 287.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 143.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 135.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 188.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 302.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 215.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 181.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 226.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 264.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 226.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 226.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 271.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 136.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 215.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 135.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 143.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 271.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 285.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 287.2 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 342.2 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 57.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 271.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 285.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 264.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 287.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 264.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 271.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 264.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 264.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 264.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.8 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 285.2 |
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 |
---|---|---|---|
TbCO3 (mp-755605) | 0.3142 | 0.026 | 3 |
KGaCl4 (mp-30219) | 0.3119 | 0.000 | 3 |
KAlCl4 (mp-27755) | 0.3217 | 0.000 | 3 |
LaPO4 (mp-3962) | 0.3767 | 0.001 | 3 |
CePO4 (mp-4136) | 0.3682 | 0.002 | 3 |
NdHSO5 (mp-23831) | 0.3666 | 0.000 | 4 |
CeHSO5 (mp-510452) | 0.3249 | 0.021 | 4 |
Pr3Si2ClO8 (mp-554826) | 0.3928 | 0.000 | 4 |
SmHSO5 (mp-1005754) | 0.3222 | 0.000 | 4 |
LaCrHO5 (mp-25686) | 0.3270 | 0.000 | 4 |
SiBr2 (mp-504902) | 0.6764 | 0.039 | 2 |
SiCl2 (mp-29174) | 0.7267 | 0.061 | 2 |
SiI2 (mp-541053) | 0.6789 | 0.026 | 2 |
VCl4 (mp-570763) | 0.7012 | 0.004 | 2 |
GeBr4 (mp-567604) | 0.7475 | 0.000 | 2 |
NdH4S2NO8 (mp-774927) | 0.5510 | 0.000 | 5 |
Na7Bi3P12(Pb5O24)2 (mp-686311) | 0.7220 | 0.008 | 5 |
CsCS(OF)3 (mp-554592) | 0.6725 | 0.109 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.5193 | 0.013 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Be_sv F |
Final Energy/Atom-5.7921 eV |
Corrected Energy-139.0101 eV
-139.0101 eV = -139.0101 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)