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-2.217 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.593 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. |
Density2.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 + O2 |
Band Gap3.135 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 MauguinIma2 [46] |
HallI 2 2a |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 289.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 354.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 204.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 354.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 332.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 193.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 257.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 322.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 78.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 161.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 354.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 66.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 225.4 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 147.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 155.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 332.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 257.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 332.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 233.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 289.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 332.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 322.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 161.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 253.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 78.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 322.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 257.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 257.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 354.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 221.5 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 199.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 322.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 354.2 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 199.4 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 221.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 289.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 354.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 265.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 322.0 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 257.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 289.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 225.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 221.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 96.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 354.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 322.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 155.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 199.4 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 253.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 322.0 |
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 |
---|---|---|---|
VBO4 (mp-771386) | 0.5459 | 0.068 | 3 |
AlPO4 (mp-558088) | 0.6460 | 0.025 | 3 |
AlPO4 (mp-560815) | 0.4916 | 0.030 | 3 |
AlPO4 (mp-667310) | 0.5774 | 0.022 | 3 |
CoPO4 (mp-694829) | 0.6405 | 0.196 | 3 |
RbAlSiO4 (mp-6434) | 0.5839 | 0.000 | 4 |
CsSi3HO7 (mp-758180) | 0.5725 | 0.002 | 4 |
CsSi2HO5 (mp-557780) | 0.6163 | 0.005 | 4 |
CsFeSiO4 (mp-644325) | 0.5872 | 0.000 | 4 |
KBePO4 (mp-7324) | 0.5731 | 0.000 | 4 |
SiO2 (mp-561291) | 0.3503 | 0.146 | 2 |
SiO2 (mp-556464) | 0.4234 | 0.240 | 2 |
SiO2 (mp-600026) | 0.3488 | 0.050 | 2 |
SiO2 (mp-556662) | 0.3951 | 0.070 | 2 |
CrN2 (mp-1096888) | 0.4200 | 0.435 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.1967 eV |
Corrected Energy-102.2141 eV
-102.2141 eV = -100.7543 eV (uncorrected energy) - 1.4598 eV (MP Anion Correction)
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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)