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 OrderingNon-magnetic |
Formation Energy / Atom-1.088 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density6.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAu + As2O5 + Au2O3 |
Band Gap0.358 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 280.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 317.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 168.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 112.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 317.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 56.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 168.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 56.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 253.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 168.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 56.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 280.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 253.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 224.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 162.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 253.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 169.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 253.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 336.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 162.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 169.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 336.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 254.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 317.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 224.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 190.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 224.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 224.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 253.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 253.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 56.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 138.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 168.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 224.5 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 317.1 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 162.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 336.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 336.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 280.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 190.2 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 126.8 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 224.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 190.2 |
C (mp-66) | <1 1 0> | <1 0 1> | 162.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 1> | 162.3 |
C (mp-66) | <1 0 0> | <1 1 0> | 254.1 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 138.1 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 138.1 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 253.7 |
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 |
---|---|---|---|
RbP(HO2)2 (mp-703528) | 0.6960 | 0.007 | 4 |
SiO2 (mp-556880) | 0.5367 | 0.147 | 2 |
SiO2 (mp-556088) | 0.6376 | 0.101 | 2 |
SiO2 (mp-555544) | 0.6096 | 0.177 | 2 |
SiO2 (mp-561291) | 0.6178 | 0.146 | 2 |
SiO2 (mp-556588) | 0.6655 | 0.304 | 2 |
VBO4 (mp-771386) | 0.6679 | 0.068 | 3 |
H2SO4 (mp-24172) | 0.6622 | 0.004 | 3 |
H2SO4 (mp-625475) | 0.6279 | 0.003 | 3 |
H2SeO4 (mp-626024) | 0.6799 | 0.002 | 3 |
H2SeO4 (mp-23866) | 0.6825 | 0.000 | 3 |
RbB2P2HO9 (mp-758281) | 0.7307 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points30 |
U Values-- |
PseudopotentialsVASP PAW: As Au O |
Final Energy/Atom-5.2144 eV |
Corrected Energy-112.7162 eV
-112.7162 eV = -104.2888 eV (uncorrected energy) - 8.4275 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)